CID 213716

Tai-286

Structural Information

Molecular Formula
C17H21ClO2
SMILES
C1CCC(CC1)C2=C(C=C(C=C2)C3(CCC3)C(=O)O)Cl
InChI
InChI=1S/C17H21ClO2/c18-15-11-13(17(16(19)20)9-4-10-17)7-8-14(15)12-5-2-1-3-6-12/h7-8,11-12H,1-6,9-10H2,(H,19,20)
InChIKey
HKQZAYPFENZPCA-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-cyclohexylphenyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.12302 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13030 162.8
[M+Na]+ 315.11224 167.0
[M-H]- 291.11574 169.8
[M+NH4]+ 310.15684 173.6
[M+K]+ 331.08618 164.6
[M+H-H2O]+ 275.12028 151.8
[M+HCOO]- 337.12122 174.1
[M+CH3COO]- 351.13687 200.3
[M+Na-2H]- 313.09769 163.8
[M]+ 292.12247 167.5
[M]- 292.12357 167.5
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

No patent data available for this compound.