CID 53841051

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

Structural Information

Molecular Formula
C13H13F2N
SMILES
C1CCC(CC1)(C#N)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C13H13F2N/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
GJCMAAIIVRTVJX-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)cyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

221.10161 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.10889 146.0
[M+Na]+ 244.09083 155.9
[M-H]- 220.09433 149.1
[M+NH4]+ 239.13543 164.2
[M+K]+ 260.06477 149.4
[M+H-H2O]+ 204.09887 131.9
[M+HCOO]- 266.09981 161.5
[M+CH3COO]- 280.11546 199.9
[M+Na-2H]- 242.07628 149.9
[M]+ 221.10106 134.9
[M]- 221.10216 134.9
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