PubChemLite - 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea (C19H15F3N6OS2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)NC(=O)NC2=NC=C(S2)CCNC3=NC=NC4=C3SC=C4)C(F)(F)F

InChI

InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)

InChIKey

JJHXPDTVQKWKHA-UHFFFAOYSA-N

Compound name

1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)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]+	465.07738	194.0
[M+Na]+	487.05932	203.9
[M-H]-	463.06282	198.4
[M+NH4]+	482.10392	203.6
[M+K]+	503.03326	195.8
[M+H-H2O]+	447.06736	184.1
[M+HCOO]-	509.06830	205.3
[M+CH3COO]-	523.08395	202.4
[M+Na-2H]-	485.04477	196.8
[M]+	464.06955	195.9
[M]-	464.07065	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.07738

194.0

[M+Na]+

487.05932

203.9

[M-H]-

463.06282

198.4

[M+NH4]+

482.10392

203.6

[M+K]+

503.03326

195.8

[M+H-H2O]+

447.06736

184.1

[M+HCOO]-

509.06830

205.3

[M+CH3COO]-

523.08395

202.4

[M+Na-2H]-

485.04477

196.8

[M]+

464.06955

195.9

[M]-

464.07065

195.9

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

1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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