CID 162649432

Chembl4747551

Structural Information

Molecular Formula
C17H15ClF2N4O2S
SMILES
C1=C(NC(=C1)C(=O)N[C@@H](CN)C2=NC=C(S2)CO)C3=CC(=C(C(=C3)F)Cl)F
InChI
InChI=1S/C17H15ClF2N4O2S/c18-15-10(19)3-8(4-11(15)20)12-1-2-13(23-12)16(26)24-14(5-21)17-22-6-9(7-25)27-17/h1-4,6,14,23,25H,5,7,21H2,(H,24,26)/t14-/m0/s1
InChIKey
TYXKVUMFJJEHMH-AWEZNQCLSA-N
Compound name
N-[(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

412.05722 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.06450 188.0
[M+Na]+ 435.04644 197.7
[M-H]- 411.04994 191.9
[M+NH4]+ 430.09104 199.3
[M+K]+ 451.02038 189.5
[M+H-H2O]+ 395.05448 179.4
[M+HCOO]- 457.05542 198.8
[M+CH3COO]- 471.07107 197.1
[M+Na-2H]- 433.03189 183.0
[M]+ 412.05667 189.7
[M]- 412.05777 189.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.