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

33
Patents

222.0892 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 149.5
[M+Na]+ 245.07842 154.3
[M-H]- 221.08192 149.9
[M+NH4]+ 240.12302 165.8
[M+K]+ 261.05236 152.3
[M+H-H2O]+ 205.08646 143.5
[M+HCOO]- 267.08740 168.3
[M+CH3COO]- 281.10305 184.2
[M+Na-2H]- 243.06387 151.4
[M]+ 222.08865 149.2
[M]- 222.08975 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