CID 446168

(s)-2-benzylsuccinic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
C1=CC=C(C=C1)C[C@@H](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)/t9-/m0/s1
InChIKey
GTOFKXZQQDSVFH-VIFPVBQESA-N
Compound name
(2S)-2-benzylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

61
References

1182
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

literature stripe

Patent stripe

patents stripe