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

15
Patents

175.96988 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.977156 131.5
[M+Na]+ 198.959098 142.3
[M-H]- 174.962604 135.1
[M+NH4]+ 194.003703 154.7
[M+K]+ 214.933038 138.6
[M+H-H2O]+ 158.967140 128.4
[M+HCOO]- 220.968081 146.0
[M+CH3COO]- 234.983731 173.7
[M+Na-2H]- 196.944546 132.2
[M]+ 175.96933142 135.5
[M]- 175.97042858 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