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
1
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 157.8
[M+Na]+ 273.10973 166.8
[M+NH4]+ 268.15433 163.1
[M+K]+ 289.08367 163.7
[M-H]- 249.11323 156.6
[M+Na-2H]- 271.09518 160.3
[M]+ 250.11996 158.3
[M]- 250.12106 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

No patent data available for this compound.