CID 3699708

3-bromo-5-cyclohexyl-2-hydroxybenzonitrile

Structural Information

Molecular Formula
C13H14BrNO
SMILES
C1CCC(CC1)C2=CC(=C(C(=C2)Br)O)C#N
InChI
InChI=1S/C13H14BrNO/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
IKAZBMPVSDZVEK-UHFFFAOYSA-N
Compound name
3-bromo-5-cyclohexyl-2-hydroxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

279.02588 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03316 154.8
[M+Na]+ 302.01510 166.8
[M-H]- 278.01860 160.2
[M+NH4]+ 297.05970 172.0
[M+K]+ 317.98904 153.2
[M+H-H2O]+ 262.02314 148.1
[M+HCOO]- 324.02408 170.9
[M+CH3COO]- 338.03973 204.4
[M+Na-2H]- 300.00055 158.6
[M]+ 279.02533 162.7
[M]- 279.02643 162.7
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

patents stripe