CID 28937680

1-(2,4-dichlorophenyl)cyclohexane-1-carbonitrile

Structural Information

Molecular Formula
C13H13Cl2N
SMILES
C1CCC(CC1)(C#N)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H13Cl2N/c14-10-4-5-11(12(15)8-10)13(9-16)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
InChIKey
QJUDXIZBRXRXCQ-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)cyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

253.04251 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04979 155.5
[M+Na]+ 276.03173 167.0
[M-H]- 252.03523 160.5
[M+NH4]+ 271.07633 174.0
[M+K]+ 292.00567 157.8
[M+H-H2O]+ 236.03977 144.8
[M+HCOO]- 298.04071 164.4
[M+CH3COO]- 312.05636 166.3
[M+Na-2H]- 274.01718 159.2
[M]+ 253.04196 149.7
[M]- 253.04306 149.7
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