CID 955

2-succinylbenzoate

Structural Information

Molecular Formula
C11H10O5
SMILES
C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKey
YIVWQNVQRXFZJB-UHFFFAOYSA-N
Compound name
2-(3-carboxypropanoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

187
Patents

222.05283 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06011 145.1
[M+Na]+ 245.04205 151.5
[M-H]- 221.04555 146.1
[M+NH4]+ 240.08665 161.5
[M+K]+ 261.01599 149.8
[M+H-H2O]+ 205.05009 139.4
[M+HCOO]- 267.05103 164.7
[M+CH3COO]- 281.06668 183.8
[M+Na-2H]- 243.02750 147.0
[M]+ 222.05228 145.6
[M]- 222.05338 145.6
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