CID 92424

101657-77-6

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₂

SMILES

CC1=CC(=CC(=C1OC#N)C)CC2=CC(=C(C(=C2)C)OC#N)C

InChI

InChI=1S/C19H18N2O2/c1-12-5-16(6-13(2)18(12)22-10-20)9-17-7-14(3)19(23-11-21)15(4)8-17/h5-8H,9H2,1-4H3

InChIKey

JNCRKOQSRHDNIO-UHFFFAOYSA-N

Compound name

[4-[(4-cyanato-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4167
Patents: 306.13684 Da
Monoisotopic Mass: 5.3
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]+	307.14412	184.9
[M+Na]+	329.12606	195.4
[M+NH4]+	324.17066	185.5
[M+K]+	345.10000	183.9
[M-H]-	305.12956	176.7
[M+Na-2H]-	327.11151	185.2
[M]+	306.13629	183.0
[M]-	306.13739	183.0

Literature stripe

literature stripe

Patent stripe

patents stripe