CID 11745168

69032-16-2

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)N=C=O

InChI

InChI=1S/C9H7NO3/c11-7-10-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey

DPLPYEOVMXECQX-UHFFFAOYSA-N

Compound name

benzyl N-(oxomethylidene)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 177.04259 Da
Monoisotopic Mass: 3.2
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]+	178.04987	133.8
[M+Na]+	200.03181	141.5
[M-H]-	176.03531	139.0
[M+NH4]+	195.07641	154.2
[M+K]+	216.00575	140.8
[M+H-H2O]+	160.03985	127.4
[M+HCOO]-	222.04079	161.3
[M+CH3COO]-	236.05644	181.0
[M+Na-2H]-	198.01726	141.7
[M]+	177.04204	136.2
[M]-	177.04314	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe