CID 5387121

2449-05-0

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₄

SMILES

C1=CC=C(C=C1)COC(=O)/N=N/C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b18-17+

InChIKey

IRJKSAIGIYODAN-ISLYRVAYSA-N

Compound name

benzyl (NE)-N-phenylmethoxycarbonyliminocarbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 591
Patents: 298.09537 Da
Monoisotopic Mass: 3.9
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]+	299.10265	168.2
[M+Na]+	321.08459	179.8
[M+NH4]+	316.12919	174.8
[M+K]+	337.05853	173.2
[M-H]-	297.08809	172.5
[M+Na-2H]-	319.07004	177.1
[M]+	298.09482	170.8
[M]-	298.09592	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe