CID 28941890

5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H9ClO2S
SMILES
CC1=C(SC(=C1)C(=O)O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H9ClO2S/c1-7-5-10(12(14)15)16-11(7)8-3-2-4-9(13)6-8/h2-6H,1H3,(H,14,15)
InChIKey
JQDXTMXFHHOYRH-UHFFFAOYSA-N
Compound name
5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

252.00117 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.008446 152.1
[M+Na]+ 274.990388 162.9
[M-H]- 250.993894 159.0
[M+NH4]+ 270.034993 172.4
[M+K]+ 290.964328 157.2
[M+H-H2O]+ 234.998430 147.7
[M+HCOO]- 296.999371 166.4
[M+CH3COO]- 311.015021 188.4
[M+Na-2H]- 272.975836 151.7
[M]+ 252.00062142 156.7
[M]- 252.00171858 156.7
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