CID 67339687

4-(aminomethyl)-3-(trifluoromethyl)benzonitrile hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

200.05614 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06342 138.8
[M+Na]+ 223.04536 149.3
[M-H]- 199.04886 138.4
[M+NH4]+ 218.08996 155.8
[M+K]+ 239.01930 145.8
[M+H-H2O]+ 183.05340 124.7
[M+HCOO]- 245.05434 155.7
[M+CH3COO]- 259.06999 198.6
[M+Na-2H]- 221.03081 143.2
[M]+ 200.05559 128.8
[M]- 200.05669 128.8
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