CID 131128653

2225126-78-1

Structural Information

Molecular Formula
C9H8F2N2
SMILES
C1=CC(=CC=C1C#N)[C@@H](C(F)F)N
InChI
InChI=1S/C9H8F2N2/c10-9(11)8(13)7-3-1-6(5-12)2-4-7/h1-4,8-9H,13H2/t8-/m0/s1
InChIKey
OZMYLYYWUBWVPB-QMMMGPOBSA-N
Compound name
4-[(1S)-1-amino-2,2-difluoroethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.06555 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.07283 137.1
[M+Na]+ 205.05477 146.0
[M-H]- 181.05827 137.4
[M+NH4]+ 200.09937 154.3
[M+K]+ 221.02871 143.0
[M+H-H2O]+ 165.06281 123.2
[M+HCOO]- 227.06375 154.6
[M+CH3COO]- 241.07940 196.9
[M+Na-2H]- 203.04022 139.9
[M]+ 182.06500 127.3
[M]- 182.06610 127.3
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

No patent data available for this compound.