CID 139595273

3-mesitylpentanedioic acid

Structural Information

Molecular Formula
C14H18O4
SMILES
CC1=CC(=C(C(=C1)C)C(CC(=O)O)CC(=O)O)C
InChI
InChI=1S/C14H18O4/c1-8-4-9(2)14(10(3)5-8)11(6-12(15)16)7-13(17)18/h4-5,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKey
HOZYCNJWYKLNGE-UHFFFAOYSA-N
Compound name
3-(2,4,6-trimethylphenyl)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 157.4
[M+Na]+ 273.10973 167.5
[M+NH4]+ 268.15433 162.9
[M+K]+ 289.08367 163.9
[M-H]- 249.11323 156.5
[M+Na-2H]- 271.09518 159.9
[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

literature stripe

Patent stripe

No patent data available for this compound.