CID 3041937

Tai-401

Structural Information

Molecular Formula
C19H26O2
SMILES
C1CCC(CC1)C2=CC=C(C=C2)C3(CCCCC3)C(=O)O
InChI
InChI=1S/C19H26O2/c20-18(21)19(13-5-2-6-14-19)17-11-9-16(10-12-17)15-7-3-1-4-8-15/h9-12,15H,1-8,13-14H2,(H,20,21)
InChIKey
KSJWNZUPXZPLRJ-UHFFFAOYSA-N
Compound name
1-(4-cyclohexylphenyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

286.19327 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.20055 171.7
[M+Na]+ 309.18249 172.6
[M-H]- 285.18599 177.8
[M+NH4]+ 304.22709 187.2
[M+K]+ 325.15643 168.6
[M+H-H2O]+ 269.19053 163.3
[M+HCOO]- 331.19147 185.1
[M+CH3COO]- 345.20712 197.4
[M+Na-2H]- 307.16794 171.9
[M]+ 286.19272 161.5
[M]- 286.19382 161.5
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