CID 13560097

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

Structural Information

Molecular Formula
C6H5ClO2S
SMILES
CC1=CSC(=C1C(=O)O)Cl
InChI
InChI=1S/C6H5ClO2S/c1-3-2-10-5(7)4(3)6(8)9/h2H,1H3,(H,8,9)
InChIKey
IOWVLJHLAVCWDP-UHFFFAOYSA-N
Compound name
2-chloro-4-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

175.96988 Da
Monoisotopic Mass

2.5
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

No literature data available for this compound.

Patent stripe

patents stripe