CID 20096581

150812-23-0

Structural Information

Molecular Formula
C16H16FN3O4
SMILES
CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)[N+](=O)[O-]
InChI
InChI=1S/C16H16FN3O4/c1-2-24-16(21)19-14-8-7-13(9-15(14)20(22)23)18-10-11-3-5-12(17)6-4-11/h3-9,18H,2,10H2,1H3,(H,19,21)
InChIKey
XFLKJJSOCILUKV-UHFFFAOYSA-N
Compound name
ethyl N-[4-[(4-fluorophenyl)methylamino]-2-nitrophenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

333.1125 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11978 173.0
[M+Na]+ 356.10172 177.8
[M-H]- 332.10522 178.3
[M+NH4]+ 351.14632 185.0
[M+K]+ 372.07566 170.5
[M+H-H2O]+ 316.10976 167.7
[M+HCOO]- 378.11070 198.1
[M+CH3COO]- 392.12635 208.0
[M+Na-2H]- 354.08717 178.2
[M]+ 333.11195 171.4
[M]- 333.11305 171.4
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