CID 677038

Oprea1_564744

Structural Information

Molecular Formula
C12H9BrN2O3S
SMILES
C1=CC(=CC=C1C(=O)NC2=NC(=CS2)CC(=O)O)Br
InChI
InChI=1S/C12H9BrN2O3S/c13-8-3-1-7(2-4-8)11(18)15-12-14-9(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
InChIKey
WJEXALBTCBPQKE-UHFFFAOYSA-N
Compound name
2-[2-[(4-bromobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.95172 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.95900 159.7
[M+Na]+ 362.94094 170.7
[M-H]- 338.94444 167.0
[M+NH4]+ 357.98554 177.0
[M+K]+ 378.91488 158.3
[M+H-H2O]+ 322.94898 158.7
[M+HCOO]- 384.94992 175.6
[M+CH3COO]- 398.96557 201.7
[M+Na-2H]- 360.92639 162.0
[M]+ 339.95117 180.0
[M]- 339.95227 180.0
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

patents stripe