CID 55153939

1335049-54-1

Structural Information

Molecular Formula
C13H15ClN2O
SMILES
C1CC(CCC1N)OC2=CC(=C(C=C2)C#N)Cl
InChI
InChI=1S/C13H15ClN2O/c14-13-7-12(4-1-9(13)8-15)17-11-5-2-10(16)3-6-11/h1,4,7,10-11H,2-3,5-6,16H2
InChIKey
IYVUHDZRMWKMBO-UHFFFAOYSA-N
Compound name
4-(4-aminocyclohexyl)oxy-2-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

250.0873 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09458 157.6
[M+Na]+ 273.07652 167.1
[M-H]- 249.08002 162.4
[M+NH4]+ 268.12112 173.5
[M+K]+ 289.05046 160.5
[M+H-H2O]+ 233.08456 145.3
[M+HCOO]- 295.08550 171.2
[M+CH3COO]- 309.10115 205.5
[M+Na-2H]- 271.06197 159.7
[M]+ 250.08675 150.3
[M]- 250.08785 150.3
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