CID 3632255

2-[4-(2-methylpropyl)phenyl]butanedioic acid

Structural Information

Molecular Formula
C14H18O4
SMILES
CC(C)CC1=CC=C(C=C1)C(CC(=O)O)C(=O)O
InChI
InChI=1S/C14H18O4/c1-9(2)7-10-3-5-11(6-4-10)12(14(17)18)8-13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
VPKYBEXZMCOVTF-UHFFFAOYSA-N
Compound name
2-[4-(2-methylpropyl)phenyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 157.6
[M+Na]+ 273.109728 162.3
[M-H]- 249.113234 158.1
[M+NH4]+ 268.154333 173.0
[M+K]+ 289.083668 160.4
[M+H-H2O]+ 233.117770 151.6
[M+HCOO]- 295.118711 174.7
[M+CH3COO]- 309.134361 192.5
[M+Na-2H]- 271.095176 156.5
[M]+ 250.11996142 157.8
[M]- 250.12105858 157.8
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

No patent data available for this compound.