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]+ 253.00845 152.1
[M+Na]+ 274.99039 162.9
[M-H]- 250.99389 159.0
[M+NH4]+ 270.03499 172.4
[M+K]+ 290.96433 157.2
[M+H-H2O]+ 234.99843 147.7
[M+HCOO]- 296.99937 166.4
[M+CH3COO]- 311.01502 188.4
[M+Na-2H]- 272.97584 151.7
[M]+ 252.00062 156.7
[M]- 252.00172 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