CID 1274475

3-benzylpentanedioic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
C1=CC=C(C=C1)CC(CC(=O)O)CC(=O)O
InChI
InChI=1S/C12H14O4/c13-11(14)7-10(8-12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)
InChIKey
QHKFYKDZHMELQR-UHFFFAOYSA-N
Compound name
3-benzylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

222.0892 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 149.5
[M+Na]+ 245.078418 154.3
[M-H]- 221.081924 149.9
[M+NH4]+ 240.123023 165.8
[M+K]+ 261.052358 152.3
[M+H-H2O]+ 205.086460 143.5
[M+HCOO]- 267.087401 168.3
[M+CH3COO]- 281.103051 184.2
[M+Na-2H]- 243.063866 151.4
[M]+ 222.08865142 149.2
[M]- 222.08974858 149.2
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