CID 2049780

15504-41-3

Structural Information

Molecular Formula
C7H6O3S
SMILES
C1=CSC(=C1)CC(=O)C(=O)O
InChI
InChI=1S/C7H6O3S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10)
InChIKey
DFEKJNVSDUKUIR-UHFFFAOYSA-N
Compound name
2-oxo-3-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

170.00377 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.011046 134.6
[M+Na]+ 192.992988 142.5
[M-H]- 168.996494 137.4
[M+NH4]+ 188.037593 156.3
[M+K]+ 208.966928 140.7
[M+H-H2O]+ 153.001030 129.7
[M+HCOO]- 215.001971 152.7
[M+CH3COO]- 229.017621 172.6
[M+Na-2H]- 190.978436 135.4
[M]+ 170.00322142 136.6
[M]- 170.00431858 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe