CID 69702578

1795503-88-6

Structural Information

Molecular Formula
C8H7F3N2O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])CN
InChI
InChI=1S/C8H7F3N2O2/c9-8(10,11)6-1-5(4-12)2-7(3-6)13(14)15/h1-3H,4,12H2
InChIKey
TWDRNIQLTSONQX-UHFFFAOYSA-N
Compound name
[3-nitro-5-(trifluoromethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

220.04596 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05324 138.3
[M+Na]+ 243.03518 146.6
[M-H]- 219.03868 138.2
[M+NH4]+ 238.07978 155.6
[M+K]+ 259.00912 139.9
[M+H-H2O]+ 203.04322 134.9
[M+HCOO]- 265.04416 160.1
[M+CH3COO]- 279.05981 183.7
[M+Na-2H]- 241.02063 145.2
[M]+ 220.04541 131.6
[M]- 220.04651 131.6
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