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
4
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 155.7
[M+Na]+ 273.10973 162.5
[M-H]- 249.11323 156.9
[M+NH4]+ 268.15433 171.9
[M+K]+ 289.08367 160.3
[M+H-H2O]+ 233.11777 150.2
[M+HCOO]- 295.11871 173.9
[M+CH3COO]- 309.13436 194.1
[M+Na-2H]- 271.09518 154.7
[M]+ 250.11996 157.4
[M]- 250.12106 157.4
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.