CID 13803020

N-methyl-3,5-bis(trifluoromethyl)aniline hydrochloride

Structural Information

Molecular Formula
C9H7F6N
SMILES
CNC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H7F6N/c1-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-4,16H,1H3
InChIKey
LKNLVUCTBWTNPS-UHFFFAOYSA-N
Compound name
N-methyl-3,5-bis(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

243.04826 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05554 144.6
[M+Na]+ 266.03748 154.4
[M-H]- 242.04098 141.2
[M+NH4]+ 261.08208 162.1
[M+K]+ 282.01142 150.7
[M+H-H2O]+ 226.04552 134.5
[M+HCOO]- 288.04646 160.5
[M+CH3COO]- 302.06211 195.0
[M+Na-2H]- 264.02293 149.4
[M]+ 243.04771 135.8
[M]- 243.04881 135.8
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