CID 23568092

2-(4-chlorophenyl)-2,2-difluoroacetonitrile

Structural Information

Molecular Formula
C8H4ClF2N
SMILES
C1=CC(=CC=C1C(C#N)(F)F)Cl
InChI
InChI=1S/C8H4ClF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H
InChIKey
AHAMRCBTHOZEAC-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2,2-difluoroacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

187.00003 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.00731 133.5
[M+Na]+ 209.98925 145.5
[M-H]- 185.99275 134.7
[M+NH4]+ 205.03385 152.2
[M+K]+ 225.96319 140.4
[M+H-H2O]+ 169.99729 121.3
[M+HCOO]- 231.99823 147.4
[M+CH3COO]- 246.01388 192.7
[M+Na-2H]- 207.97470 140.0
[M]+ 186.99948 127.6
[M]- 187.00058 127.6
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