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

39
Patents

170.04015 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04743 135.7
[M+Na]+ 193.02937 143.9
[M-H]- 169.03287 138.7
[M+NH4]+ 188.07397 157.9
[M+K]+ 209.00331 142.0
[M+H-H2O]+ 153.03741 131.0
[M+HCOO]- 215.03835 153.0
[M+CH3COO]- 229.05400 175.6
[M+Na-2H]- 191.01482 135.3
[M]+ 170.03960 137.7
[M]- 170.04070 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