CID 19961023

3,4-dimethylthiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

156.0245 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 129.8
[M+Na]+ 179.01372 139.6
[M-H]- 155.01722 133.3
[M+NH4]+ 174.05832 153.0
[M+K]+ 194.98766 137.5
[M+H-H2O]+ 139.02176 125.6
[M+HCOO]- 201.02270 148.5
[M+CH3COO]- 215.03835 172.9
[M+Na-2H]- 176.99917 130.4
[M]+ 156.02395 132.5
[M]- 156.02505 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