CID 54711801

Chembl376682

Structural Information

Molecular Formula
C17H16FN3O3S
SMILES
CC(C)N1C2=C(C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)F)O)N=CS2
InChI
InChI=1S/C17H16FN3O3S/c1-9(2)21-16(24)12(14(22)13-17(21)25-8-20-13)15(23)19-7-10-3-5-11(18)6-4-10/h3-6,8-9,22H,7H2,1-2H3,(H,19,23)
InChIKey
UHFCJKJXWGHXHK-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxo-4-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.08963 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09691 180.6
[M+Na]+ 384.07885 191.2
[M-H]- 360.08235 184.6
[M+NH4]+ 379.12345 193.6
[M+K]+ 400.05279 185.3
[M+H-H2O]+ 344.08689 172.2
[M+HCOO]- 406.08783 195.7
[M+CH3COO]- 420.10348 214.2
[M+Na-2H]- 382.06430 180.2
[M]+ 361.08908 185.4
[M]- 361.09018 185.4
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.