CID 70872

1156-51-0

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC(C)(C1=CC=C(C=C1)OC#N)C2=CC=C(C=C2)OC#N
InChI
InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3
InChIKey
AHZMUXQJTGRNHT-UHFFFAOYSA-N
Compound name
[4-[2-(4-cyanatophenyl)propan-2-yl]phenyl] cyanate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8504
Patents

278.10553 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 185.4
[M+Na]+ 301.09475 195.0
[M+NH4]+ 296.13935 185.9
[M+K]+ 317.06869 183.7
[M-H]- 277.09825 176.6
[M+Na-2H]- 299.08020 186.0
[M]+ 278.10498 183.2
[M]- 278.10608 183.2
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