CID 12993674

2,4-dimethylthiophene-3-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
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

No literature data available for this compound.

Patent stripe

patents stripe