CID 13085581

Potassium benzyl cyanocarbamate

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

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

InChI

InChI=1S/C9H8N2O2/c10-7-11-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)

InChIKey

HIVSAXBVNRQOOR-UHFFFAOYSA-N

Compound name

benzyl N-cyanocarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 176.05858 Da
Monoisotopic Mass: 1.7
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]+	177.06586	139.0
[M+Na]+	199.04780	147.7
[M-H]-	175.05130	142.0
[M+NH4]+	194.09240	156.6
[M+K]+	215.02174	145.5
[M+H-H2O]+	159.05584	126.2
[M+HCOO]-	221.05678	160.4
[M+CH3COO]-	235.07243	192.5
[M+Na-2H]-	197.03325	145.4
[M]+	176.05803	134.2
[M]-	176.05913	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe