CID 3022312

3-cyclopentyl-5-tert-butyl-4-hydroxybenzoic acid

Structural Information

Molecular Formula
C16H22O3
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C2CCCC2)C(=O)O
InChI
InChI=1S/C16H22O3/c1-16(2,3)13-9-11(15(18)19)8-12(14(13)17)10-6-4-5-7-10/h8-10,17H,4-7H2,1-3H3,(H,18,19)
InChIKey
RMAAIZNPBRPHRL-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-cyclopentyl-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.164176 162.0
[M+Na]+ 285.146118 167.9
[M-H]- 261.149624 166.1
[M+NH4]+ 280.190723 179.5
[M+K]+ 301.120058 164.5
[M+H-H2O]+ 245.154160 156.8
[M+HCOO]- 307.155101 178.9
[M+CH3COO]- 321.170751 192.9
[M+Na-2H]- 283.131566 161.6
[M]+ 262.15635142 159.7
[M]- 262.15744858 159.7
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.