PubChemLite - 1126803-62-0 (C18H17F3N10O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(O1)C(F)(F)F)NC(=O)NC2=NC=C(S2)CCNC3=CC(=NC=N3)NC4=NC=NN4

InChI

InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)

InChIKey

KNTGXMNWVXZIMW-UHFFFAOYSA-N

Compound name

1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]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]+	495.12816	196.7
[M+Na]+	517.11010	205.2
[M-H]-	493.11360	202.1
[M+NH4]+	512.15470	199.4
[M+K]+	533.08404	199.7
[M+H-H2O]+	477.11814	185.4
[M+HCOO]-	539.11908	211.0
[M+CH3COO]-	553.13473	204.1
[M+Na-2H]-	515.09555	198.1
[M]+	494.12033	198.0
[M]-	494.12143	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.12816

196.7

[M+Na]+

517.11010

205.2

[M-H]-

493.11360

202.1

[M+NH4]+

512.15470

199.4

[M+K]+

533.08404

199.7

[M+H-H2O]+

477.11814

185.4

[M+HCOO]-

539.11908

211.0

[M+CH3COO]-

553.13473

204.1

[M+Na-2H]-

515.09555

198.1

[M]+

494.12033

198.0

[M]-

494.12143

198.0

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

1126803-62-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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