CID 14415078

40662-29-1

Structural Information

Molecular Formula
C14H18O4
SMILES
CC1=C(C(=O)C(=C(C1=O)C)C(C)(C)CC(=O)O)C
InChI
InChI=1S/C14H18O4/c1-7-8(2)13(18)11(9(3)12(7)17)14(4,5)6-10(15)16/h6H2,1-5H3,(H,15,16)
InChIKey
FBAAISUPDBJYDO-UHFFFAOYSA-N
Compound name
3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

77
Patents

250.12051 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 156.2
[M+Na]+ 273.10973 167.1
[M+NH4]+ 268.15433 161.7
[M+K]+ 289.08367 163.4
[M-H]- 249.11323 155.3
[M+Na-2H]- 271.09518 158.6
[M]+ 250.11996 157.3
[M]- 250.12106 157.3
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

patents stripe