CID 45791824

3-(propan-2-yl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H10O2S
SMILES
CC(C)C1=C(SC=C1)C(=O)O
InChI
InChI=1S/C8H10O2S/c1-5(2)6-3-4-11-7(6)8(9)10/h3-5H,1-2H3,(H,9,10)
InChIKey
CGMGPCMCOGRNSC-UHFFFAOYSA-N
Compound name
3-propan-2-ylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

170.04015 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.047426 135.7
[M+Na]+ 193.029368 143.9
[M-H]- 169.032874 138.7
[M+NH4]+ 188.073973 157.9
[M+K]+ 209.003308 142.0
[M+H-H2O]+ 153.037410 131.0
[M+HCOO]- 215.038351 153.0
[M+CH3COO]- 229.054001 175.6
[M+Na-2H]- 191.014816 135.3
[M]+ 170.03960142 137.7
[M]- 170.04069858 137.7
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