CID 55262966

(2-(trifluoromethyl)pyridin-3-yl)methanamine acetate

Structural Information

Molecular Formula
C7H7F3N2
SMILES
C1=CC(=C(N=C1)C(F)(F)F)CN
InChI
InChI=1S/C7H7F3N2/c8-7(9,10)6-5(4-11)2-1-3-12-6/h1-3H,4,11H2
InChIKey
VTJMYVYYDDHHSP-UHFFFAOYSA-N
Compound name
[2-(trifluoromethyl)pyridin-3-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

176.05614 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06342 131.9
[M+Na]+ 199.04536 141.0
[M-H]- 175.04886 130.2
[M+NH4]+ 194.08996 150.4
[M+K]+ 215.01930 138.0
[M+H-H2O]+ 159.05340 123.3
[M+HCOO]- 221.05434 151.4
[M+CH3COO]- 235.06999 181.1
[M+Na-2H]- 197.03081 138.6
[M]+ 176.05559 126.1
[M]- 176.05669 126.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe