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]+ 251.12779 157.6
[M+Na]+ 273.10973 162.3
[M-H]- 249.11323 158.1
[M+NH4]+ 268.15433 173.0
[M+K]+ 289.08367 160.4
[M+H-H2O]+ 233.11777 151.6
[M+HCOO]- 295.11871 174.7
[M+CH3COO]- 309.13436 192.5
[M+Na-2H]- 271.09518 156.5
[M]+ 250.11996 157.8
[M]- 250.12106 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.