CID 458125

4-methyl-1,1-cyclohexanediacetic acid

Structural Information

Molecular Formula
C11H18O4
SMILES
CC1CCC(CC1)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C11H18O4/c1-8-2-4-11(5-3-8,6-9(12)13)7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
OUPWULBQQGPQFX-UHFFFAOYSA-N
Compound name
2-[1-(carboxymethyl)-4-methylcyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

214.12051 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.12779 148.6
[M+Na]+ 237.10973 153.0
[M-H]- 213.11323 148.7
[M+NH4]+ 232.15433 167.5
[M+K]+ 253.08367 151.7
[M+H-H2O]+ 197.11777 144.3
[M+HCOO]- 259.11871 164.4
[M+CH3COO]- 273.13436 182.3
[M+Na-2H]- 235.09518 150.1
[M]+ 214.11996 145.1
[M]- 214.12106 145.1
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