CID 20096587

N1-(4-fluorobenzyl)-3-nitro-1,4-phenylenediamine

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

33
Patents

261.09137 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.098646 153.6
[M+Na]+ 284.080588 160.1
[M-H]- 260.084094 158.9
[M+NH4]+ 279.125193 168.5
[M+K]+ 300.054528 151.8
[M+H-H2O]+ 244.088630 149.3
[M+HCOO]- 306.089571 179.6
[M+CH3COO]- 320.105221 195.5
[M+Na-2H]- 282.066036 160.3
[M]+ 261.09082142 148.9
[M]- 261.09191858 148.9
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