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

2830
Patents

264.08987 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.097146 171.1
[M+Na]+ 287.079088 181.1
[M-H]- 263.082594 175.4
[M+NH4]+ 282.123693 181.6
[M+K]+ 303.053028 175.4
[M+H-H2O]+ 247.087130 154.8
[M+HCOO]- 309.088071 183.2
[M+CH3COO]- 323.103721 224.6
[M+Na-2H]- 285.064536 172.0
[M]+ 264.08932142 164.2
[M]- 264.09041858 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

literature stripe

Patent stripe

patents stripe