CID 73988

1,2-benzenedicarboxylic acid, mono(dimethylcyclohexyl) ester

Structural Information

Molecular Formula
C16H20O4
SMILES
CC1(CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C16H20O4/c1-16(2)9-7-11(8-10-16)20-15(19)13-6-4-3-5-12(13)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)
InChIKey
GPIZVEQCOQOIPD-UHFFFAOYSA-N
Compound name
2-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

276.13617 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 163.5
[M+Na]+ 299.12539 168.4
[M-H]- 275.12889 168.3
[M+NH4]+ 294.16999 180.5
[M+K]+ 315.09933 166.4
[M+H-H2O]+ 259.13343 157.1
[M+HCOO]- 321.13437 180.6
[M+CH3COO]- 335.15002 196.1
[M+Na-2H]- 297.11084 164.6
[M]+ 276.13562 161.4
[M]- 276.13672 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe