PubChemLite - Mln2480 (C17H12Cl2F3N7O2S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC=C(S1)C(=O)NC2=NC=C(C(=C2)C(F)(F)F)Cl)NC(=O)C3=C(C(=NC=N3)N)Cl

InChI

InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1

InChIKey

VWMJHAFYPMOMGF-ZCFIWIBFSA-N

Compound name

2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide

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]+	506.01750	202.4
[M+Na]+	527.99944	211.4
[M-H]-	504.00294	204.1
[M+NH4]+	523.04404	206.7
[M+K]+	543.97338	203.7
[M+H-H2O]+	488.00748	191.3
[M+HCOO]-	550.00842	204.0
[M+CH3COO]-	564.02407	240.3
[M+Na-2H]-	525.98489	200.5
[M]+	505.00967	203.8
[M]-	505.01077	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.01750

202.4

[M+Na]+

527.99944

211.4

[M-H]-

504.00294

204.1

[M+NH4]+

523.04404

206.7

[M+K]+

543.97338

203.7

[M+H-H2O]+

488.00748

191.3

[M+HCOO]-

550.00842

204.0

[M+CH3COO]-

564.02407

240.3

[M+Na-2H]-

525.98489

200.5

[M]+

505.00967

203.8

[M]-

505.01077

203.8

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

Mln2480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe