CID 19938688

3-(4-methylthiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C8H10O2S
SMILES
CC1=CSC(=C1)CCC(=O)O
InChI
InChI=1S/C8H10O2S/c1-6-4-7(11-5-6)2-3-8(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKey
CEECDTJIITUVQF-UHFFFAOYSA-N
Compound name
3-(4-methylthiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

170.04015 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04743 135.4
[M+Na]+ 193.02937 143.9
[M-H]- 169.03287 138.3
[M+NH4]+ 188.07397 157.7
[M+K]+ 209.00331 141.5
[M+H-H2O]+ 153.03741 130.7
[M+HCOO]- 215.03835 153.8
[M+CH3COO]- 229.05400 174.7
[M+Na-2H]- 191.01482 136.1
[M]+ 170.03960 138.0
[M]- 170.04070 138.0
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