CID 118472

33400-49-6

Structural Information

Molecular Formula
C12H11FN4O2
SMILES
C1=CC(=CC=C1CNC2=NC(=C(C=C2)[N+](=O)[O-])N)F
InChI
InChI=1S/C12H11FN4O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7H2,(H3,14,15,16)
InChIKey
ZVCIIRBNNSUNCH-UHFFFAOYSA-N
Compound name
6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

262.0866 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09388 152.8
[M+Na]+ 285.07582 159.7
[M-H]- 261.07932 156.9
[M+NH4]+ 280.12042 166.4
[M+K]+ 301.04976 151.4
[M+H-H2O]+ 245.08386 147.8
[M+HCOO]- 307.08480 177.9
[M+CH3COO]- 321.10045 195.2
[M+Na-2H]- 283.06127 160.5
[M]+ 262.08605 148.2
[M]- 262.08715 148.2
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