CID 818943

4,5-dimethylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C7H8O2S
SMILES
CC1=C(SC=C1C(=O)O)C
InChI
InChI=1S/C7H8O2S/c1-4-5(2)10-3-6(4)7(8)9/h3H,1-2H3,(H,8,9)
InChIKey
METLBUIFJAMVMV-UHFFFAOYSA-N
Compound name
4,5-dimethylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

156.0245 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.031776 129.8
[M+Na]+ 179.013718 139.6
[M-H]- 155.017224 133.3
[M+NH4]+ 174.058323 153.0
[M+K]+ 194.987658 137.5
[M+H-H2O]+ 139.021760 125.6
[M+HCOO]- 201.022701 148.5
[M+CH3COO]- 215.038351 172.9
[M+Na-2H]- 176.999166 130.4
[M]+ 156.02395142 132.5
[M]- 156.02504858 132.5
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