CID 58902344

3-(aminomethyl)-5-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C8H9F3N2
SMILES
C1=C(C=C(C=C1C(F)(F)F)N)CN
InChI
InChI=1S/C8H9F3N2/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3H,4,12-13H2
InChIKey
LZQNQVAKBKTESA-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

190.07178 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.07906 136.0
[M+Na]+ 213.06100 144.7
[M-H]- 189.06450 135.4
[M+NH4]+ 208.10560 155.0
[M+K]+ 229.03494 141.3
[M+H-H2O]+ 173.06904 128.0
[M+HCOO]- 235.06998 156.9
[M+CH3COO]- 249.08563 187.0
[M+Na-2H]- 211.04645 140.5
[M]+ 190.07123 128.6
[M]- 190.07233 128.6
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