CID 23361854

4-chloro-2-methylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H5ClO2S
SMILES
CC1=C(C(=CS1)Cl)C(=O)O
InChI
InChI=1S/C6H5ClO2S/c1-3-5(6(8)9)4(7)2-10-3/h2H,1H3,(H,8,9)
InChIKey
TUEXJRSUTXRLBA-UHFFFAOYSA-N
Compound name
4-chloro-2-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

175.96988 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.97716 131.5
[M+Na]+ 198.95910 142.3
[M-H]- 174.96260 135.1
[M+NH4]+ 194.00370 154.7
[M+K]+ 214.93304 138.6
[M+H-H2O]+ 158.96714 128.4
[M+HCOO]- 220.96808 146.0
[M+CH3COO]- 234.98373 173.7
[M+Na-2H]- 196.94455 132.2
[M]+ 175.96933 135.5
[M]- 175.97043 135.5
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