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

44
Patents

200.05614 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.063416 138.8
[M+Na]+ 223.045358 149.3
[M-H]- 199.048864 138.4
[M+NH4]+ 218.089963 155.8
[M+K]+ 239.019298 145.8
[M+H-H2O]+ 183.053400 124.7
[M+HCOO]- 245.054341 155.7
[M+CH3COO]- 259.069991 198.6
[M+Na-2H]- 221.030806 143.2
[M]+ 200.05559142 128.8
[M]- 200.05668858 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