CID 20096587

150812-21-8

Structural Information

Molecular Formula
C13H12FN3O2
SMILES
C1=CC(=CC=C1CNC2=CC(=C(C=C2)N)[N+](=O)[O-])F
InChI
InChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8,15H2
InChIKey
XTDZJOIEYRRRGJ-UHFFFAOYSA-N
Compound name
4-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

261.09137 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.09865 152.8
[M+Na]+ 284.08059 165.6
[M+NH4]+ 279.12519 160.3
[M+K]+ 300.05453 161.4
[M-H]- 260.08409 158.1
[M+Na-2H]- 282.06604 161.0
[M]+ 261.09082 155.8
[M]- 261.09192 155.8
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