CID 19092029

2-methyl-2-(thiophen-3-yl)propanoic acid

Structural Information

Molecular Formula
C8H10O2S
SMILES
CC(C)(C1=CSC=C1)C(=O)O
InChI
InChI=1S/C8H10O2S/c1-8(2,7(9)10)6-3-4-11-5-6/h3-5H,1-2H3,(H,9,10)
InChIKey
ZHQCSMCHLZTQNU-UHFFFAOYSA-N
Compound name
2-methyl-2-thiophen-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

170.04015 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.047426 136.7
[M+Na]+ 193.029368 144.7
[M-H]- 169.032874 139.5
[M+NH4]+ 188.073973 158.8
[M+K]+ 209.003308 142.8
[M+H-H2O]+ 153.037410 132.3
[M+HCOO]- 215.038351 153.6
[M+CH3COO]- 229.054001 173.9
[M+Na-2H]- 191.014816 138.8
[M]+ 170.03960142 138.5
[M]- 170.04069858 138.5
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