CID 2824058

2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C5H4BrNO2S
SMILES
CC1=C(SC(=N1)Br)C(=O)O
InChI
InChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
InChIKey
HMSQZHBSTZZNGI-UHFFFAOYSA-N
Compound name
2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

470
Patents

220.91461 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.921886 129.1
[M+Na]+ 243.903828 143.4
[M-H]- 219.907334 134.3
[M+NH4]+ 238.948433 152.1
[M+K]+ 259.877768 132.4
[M+H-H2O]+ 203.911870 130.1
[M+HCOO]- 265.912811 145.4
[M+CH3COO]- 279.928461 180.2
[M+Na-2H]- 241.889276 132.8
[M]+ 220.91406142 150.0
[M]- 220.91515858 150.0
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

patents stripe