CID 3827412

3-chloro-5-cyclohexyl-2-hydroxybenzonitrile

Structural Information

Molecular Formula
C13H14ClNO
SMILES
C1CCC(CC1)C2=CC(=C(C(=C2)Cl)O)C#N
InChI
InChI=1S/C13H14ClNO/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9/h6-7,9,16H,1-5H2
InChIKey
IJKCQPMFLPRPNN-UHFFFAOYSA-N
Compound name
3-chloro-5-cyclohexyl-2-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

235.07639 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.083666 152.8
[M+Na]+ 258.065608 162.9
[M-H]- 234.069114 157.1
[M+NH4]+ 253.110213 169.3
[M+K]+ 274.039548 155.6
[M+H-H2O]+ 218.073650 141.2
[M+HCOO]- 280.074591 164.9
[M+CH3COO]- 294.090241 199.4
[M+Na-2H]- 256.051056 155.3
[M]+ 235.07584142 145.4
[M]- 235.07693858 145.4
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