CID 25161177

1096708-71-2

Structural Information

Molecular Formula
C17H12Cl2F3N7O2S
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)-2-pyridinyl]-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

1084
Patents

505.01022 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.