CID 4569720

4-nitrobenzyl carbanilate

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₄

SMILES

C1=CC=C(C=C1)NC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H12N2O4/c17-14(15-12-4-2-1-3-5-12)20-10-11-6-8-13(9-7-11)16(18)19/h1-9H,10H2,(H,15,17)

InChIKey

GBPNLOVPSNSXQF-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-phenylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 272.0797 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.086976	158.7
[M+Na]+	295.068918	163.5
[M-H]-	271.072424	165.2
[M+NH4]+	290.113523	173.0
[M+K]+	311.042858	157.0
[M+H-H2O]+	255.076960	154.9
[M+HCOO]-	317.077901	184.7
[M+CH3COO]-	331.093551	192.0
[M+Na-2H]-	293.054366	166.3
[M]+	272.07915142	157.5
[M]-	272.08024858	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe