CID 5919308

Cis-o-carboxyphenylthioacrylic acid

Structural Information

Molecular Formula
C10H8O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)S/C=C/C(=O)O
InChI
InChI=1S/C10H8O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5+
InChIKey
ONAAIWDZSUXJJZ-AATRIKPKSA-N
Compound name
2-[(E)-2-carboxyethenyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.01433 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.02161 146.1
[M+Na]+ 247.00355 153.1
[M-H]- 223.00705 147.1
[M+NH4]+ 242.04815 163.1
[M+K]+ 262.97749 149.3
[M+H-H2O]+ 207.01159 140.5
[M+HCOO]- 269.01253 161.4
[M+CH3COO]- 283.02818 180.8
[M+Na-2H]- 244.98900 146.8
[M]+ 224.01378 147.4
[M]- 224.01488 147.4
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

No patent data available for this compound.