CID 93247

1,1-bis(4-cyanatophenyl)ethane

Structural Information

Molecular Formula
C16H12N2O2
SMILES
CC(C1=CC=C(C=C1)OC#N)C2=CC=C(C=C2)OC#N
InChI
InChI=1S/C16H12N2O2/c1-12(13-2-6-15(7-3-13)19-10-17)14-4-8-16(9-5-14)20-11-18/h2-9,12H,1H3
InChIKey
SIZDMAYTWUINIG-UHFFFAOYSA-N
Compound name
[4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2797
Patents

264.08987 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09715 171.1
[M+Na]+ 287.07909 181.1
[M-H]- 263.08259 175.4
[M+NH4]+ 282.12369 181.6
[M+K]+ 303.05303 175.4
[M+H-H2O]+ 247.08713 154.8
[M+HCOO]- 309.08807 183.2
[M+CH3COO]- 323.10372 224.6
[M+Na-2H]- 285.06454 172.0
[M]+ 264.08932 164.2
[M]- 264.09042 164.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.