CID 69578837

2-bromo-4-phenylthiazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H6BrNO2S
SMILES
C1=CC=C(C=C1)C2=C(SC(=N2)Br)C(=O)O
InChI
InChI=1S/C10H6BrNO2S/c11-10-12-7(8(15-10)9(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)
InChIKey
KXZQSCDJQDHJLK-UHFFFAOYSA-N
Compound name
2-bromo-4-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

282.93027 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.937546 145.3
[M+Na]+ 305.919488 158.7
[M-H]- 281.922994 153.3
[M+NH4]+ 300.964093 165.7
[M+K]+ 321.893428 146.8
[M+H-H2O]+ 265.927530 145.8
[M+HCOO]- 327.928471 161.8
[M+CH3COO]- 341.944121 190.1
[M+Na-2H]- 303.904936 148.9
[M]+ 282.92972142 166.0
[M]- 282.93081858 166.0
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