CID 768693

30012-01-2

Structural Information

Molecular Formula
C7H8O2S
SMILES
CC1=C(C=CS1)CC(=O)O
InChI
InChI=1S/C7H8O2S/c1-5-6(2-3-10-5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKey
WLWMZUZOBOPULL-UHFFFAOYSA-N
Compound name
2-(2-methylthiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

156.0245 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.031776 130.8
[M+Na]+ 179.013718 139.8
[M-H]- 155.017224 134.0
[M+NH4]+ 174.058323 153.7
[M+K]+ 194.987658 137.7
[M+H-H2O]+ 139.021760 126.3
[M+HCOO]- 201.022701 149.6
[M+CH3COO]- 215.038351 171.7
[M+Na-2H]- 176.999166 132.0
[M]+ 156.02395142 133.1
[M]- 156.02504858 133.1
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