CID 92424

Cyanic acid, methylenebis(2,6-dimethyl-4,1-phenylene) ester

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
3
Annotation Hits

0
References

3472
Patents

306.13684 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.144116 176.4
[M+Na]+ 329.126058 187.8
[M-H]- 305.129564 181.6
[M+NH4]+ 324.170663 186.7
[M+K]+ 345.099998 182.2
[M+H-H2O]+ 289.134100 160.5
[M+HCOO]- 351.135041 188.7
[M+CH3COO]- 365.150691 232.9
[M+Na-2H]- 327.111506 175.5
[M]+ 306.13629142 171.7
[M]- 306.13738858 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe