CID 81793184

1551680-75-1

Structural Information

Molecular Formula
C12H10BrNO2S
SMILES
CC1=CC(=C(C=C1)C2=NC(=C(S2)C(=O)O)C)Br
InChI
InChI=1S/C12H10BrNO2S/c1-6-3-4-8(9(13)5-6)11-14-7(2)10(17-11)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKey
JTTNATIZTMDYFT-UHFFFAOYSA-N
Compound name
2-(2-bromo-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.96155 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.96883 153.1
[M+Na]+ 333.95077 167.2
[M-H]- 309.95427 161.4
[M+NH4]+ 328.99537 172.9
[M+K]+ 349.92471 154.7
[M+H-H2O]+ 293.95881 153.5
[M+HCOO]- 355.95975 168.9
[M+CH3COO]- 369.97540 197.8
[M+Na-2H]- 331.93622 154.5
[M]+ 310.96100 175.1
[M]- 310.96210 175.1
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.