CID 21617108

Schembl1685335

Structural Information

Molecular Formula
C16H20O4
SMILES
CC1CCCCC1(C)OC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H20O4/c1-11-7-5-6-10-16(11,2)20-15(19)13-9-4-3-8-12(13)14(17)18/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,17,18)
InChIKey
IBQUTAWFRDBINE-UHFFFAOYSA-N
Compound name
2-(1,2-dimethylcyclohexyl)oxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

276.13617 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.143446 163.5
[M+Na]+ 299.125388 168.4
[M-H]- 275.128894 168.3
[M+NH4]+ 294.169993 180.5
[M+K]+ 315.099328 166.4
[M+H-H2O]+ 259.133430 157.1
[M+HCOO]- 321.134371 180.6
[M+CH3COO]- 335.150021 196.1
[M+Na-2H]- 297.110836 164.6
[M]+ 276.13562142 161.4
[M]- 276.13671858 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