CID 14076807

1005-54-5

Structural Information

Molecular Formula
C7H8O2S
SMILES
CC1=CSC(=C1)CC(=O)O
InChI
InChI=1S/C7H8O2S/c1-5-2-6(10-4-5)3-7(8)9/h2,4H,3H2,1H3,(H,8,9)
InChIKey
GGTJWZPIMZYFNP-UHFFFAOYSA-N
Compound name
2-(4-methylthiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

156.0245 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 130.8
[M+Na]+ 179.01372 139.8
[M-H]- 155.01722 134.0
[M+NH4]+ 174.05832 153.7
[M+K]+ 194.98766 137.7
[M+H-H2O]+ 139.02176 126.3
[M+HCOO]- 201.02270 149.6
[M+CH3COO]- 215.03835 171.7
[M+Na-2H]- 176.99917 132.0
[M]+ 156.02395 133.1
[M]- 156.02505 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