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

1
Patents

235.07639 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.08367 152.8
[M+Na]+ 258.06561 162.9
[M-H]- 234.06911 157.1
[M+NH4]+ 253.11021 169.3
[M+K]+ 274.03955 155.6
[M+H-H2O]+ 218.07365 141.2
[M+HCOO]- 280.07459 164.9
[M+CH3COO]- 294.09024 199.4
[M+Na-2H]- 256.05106 155.3
[M]+ 235.07584 145.4
[M]- 235.07694 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