CID 5227591

4-cyanophenyl n-(3,5-xylyl)carbamate

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

CC1=CC(=CC(=C1)NC(=O)OC2=CC=C(C=C2)C#N)C

InChI

InChI=1S/C16H14N2O2/c1-11-7-12(2)9-14(8-11)18-16(19)20-15-5-3-13(10-17)4-6-15/h3-9H,1-2H3,(H,18,19)

InChIKey

VNEQYVPYAZXXQN-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) N-(3,5-dimethylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.10553 Da
Monoisotopic Mass: 3.5
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]+	267.112806	166.0
[M+Na]+	289.094748	175.9
[M-H]-	265.098254	171.7
[M+NH4]+	284.139353	180.6
[M+K]+	305.068688	170.9
[M+H-H2O]+	249.102790	152.0
[M+HCOO]-	311.103731	186.4
[M+CH3COO]-	325.119381	210.7
[M+Na-2H]-	287.080196	169.0
[M]+	266.10498142	162.0
[M]-	266.10607858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.