CID 95557

2-(4-methylbenzyl)succinic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
CC1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C12H14O4/c1-8-2-4-9(5-3-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
CBRJMHNWUUTCDW-UHFFFAOYSA-N
Compound name
2-[(4-methylphenyl)methyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

33
Patents

222.0892 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 148.6
[M+Na]+ 245.078418 154.4
[M-H]- 221.081924 149.4
[M+NH4]+ 240.123023 165.2
[M+K]+ 261.052358 152.4
[M+H-H2O]+ 205.086460 142.8
[M+HCOO]- 267.087401 167.4
[M+CH3COO]- 281.103051 185.5
[M+Na-2H]- 243.063866 149.8
[M]+ 222.08865142 148.7
[M]- 222.08974858 148.7
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