CID 2737713

3-amino-5-methylbenzotrifluoride

Structural Information

Molecular Formula
C8H8F3N
SMILES
CC1=CC(=CC(=C1)N)C(F)(F)F
InChI
InChI=1S/C8H8F3N/c1-5-2-6(8(9,10)11)4-7(12)3-5/h2-4H,12H2,1H3
InChIKey
WYDJMBLMXGCHOL-UHFFFAOYSA-N
Compound name
3-methyl-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

383
Patents

175.06088 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.06816 131.5
[M+Na]+ 198.05010 141.1
[M-H]- 174.05360 131.5
[M+NH4]+ 193.09470 151.8
[M+K]+ 214.02404 138.1
[M+H-H2O]+ 158.05814 124.0
[M+HCOO]- 220.05908 152.0
[M+CH3COO]- 234.07473 182.7
[M+Na-2H]- 196.03555 136.9
[M]+ 175.06033 125.9
[M]- 175.06143 125.9
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