CID 5365066

58632-95-4

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃

SMILES

CC(C)(C)OC(=O)O/N=C(\C#N)/C1=CC=CC=C1

InChI

InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11+

InChIKey

QQWYQAQQADNEIC-RVDMUPIBSA-N

Compound name

tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 4776
Patents: 246.10045 Da
Monoisotopic Mass: 3.3
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]+	247.10773	160.8
[M+Na]+	269.08967	168.6
[M-H]-	245.09317	164.8
[M+NH4]+	264.13427	176.4
[M+K]+	285.06361	167.3
[M+H-H2O]+	229.09771	147.5
[M+HCOO]-	291.09865	180.3
[M+CH3COO]-	305.11430	206.5
[M+Na-2H]-	267.07512	164.9
[M]+	246.09990	158.4
[M]-	246.10100	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe