CID 66510848

4-(1-amino-2,2,2-trifluoroethyl)benzonitrile hydrochloride

Structural Information

Molecular Formula
C9H7F3N2
SMILES
C1=CC(=CC=C1C#N)C(C(F)(F)F)N
InChI
InChI=1S/C9H7F3N2/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4,8H,14H2
InChIKey
IAHRECCKLMBEKX-UHFFFAOYSA-N
Compound name
4-(1-amino-2,2,2-trifluoroethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.05614 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06342 140.2
[M+Na]+ 223.04536 149.5
[M-H]- 199.04886 139.4
[M+NH4]+ 218.08996 156.8
[M+K]+ 239.01930 146.4
[M+H-H2O]+ 183.05340 125.8
[M+HCOO]- 245.05434 156.1
[M+CH3COO]- 259.06999 198.3
[M+Na-2H]- 221.03081 143.9
[M]+ 200.05559 129.2
[M]- 200.05669 129.2
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.