PubChemLite - 1-(5-{2-[(1-methyl-1h-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (C19H17F3N8OS)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=N1)N=CN=C2NCCC3=CN=C(S3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)

InChIKey

UOLCZAFAGDOUFX-UHFFFAOYSA-N

Compound name

1-[5-[2-[(1-methylpyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.12708	198.3
[M+Na]+	485.10902	208.3
[M-H]-	461.11252	201.4
[M+NH4]+	480.15362	205.0
[M+K]+	501.08296	200.7
[M+H-H2O]+	445.11706	186.4
[M+HCOO]-	507.11800	211.9
[M+CH3COO]-	521.13365	206.2
[M+Na-2H]-	483.09447	201.0
[M]+	462.11925	200.1
[M]-	462.12035	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12708

198.3

[M+Na]+

485.10902

208.3

[M-H]-

461.11252

201.4

[M+NH4]+

480.15362

205.0

[M+K]+

501.08296

200.7

[M+H-H2O]+

445.11706

186.4

[M+HCOO]-

507.11800

211.9

[M+CH3COO]-

521.13365

206.2

[M+Na-2H]-

483.09447

201.0

[M]+

462.11925

200.1

[M]-

462.12035

200.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-(5-{2-[(1-methyl-1h-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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