CID 3858

884-33-3

Structural Information

Molecular Formula
C11H12O4
SMILES
C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
InChIKey
GTOFKXZQQDSVFH-UHFFFAOYSA-N
Compound name
2-benzylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

61
References

1229
Patents

208.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 144.9
[M+Na]+ 231.06278 150.1
[M-H]- 207.06628 145.4
[M+NH4]+ 226.10738 161.7
[M+K]+ 247.03672 148.3
[M+H-H2O]+ 191.07082 139.0
[M+HCOO]- 253.07176 164.0
[M+CH3COO]- 267.08741 181.2
[M+Na-2H]- 229.04823 147.2
[M]+ 208.07301 144.1
[M]- 208.07411 144.1
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.