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

7583
Patents

278.10553 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.112806 177.9
[M+Na]+ 301.094748 187.9
[M-H]- 277.098254 182.3
[M+NH4]+ 296.139353 188.1
[M+K]+ 317.068688 182.2
[M+H-H2O]+ 261.102790 161.7
[M+HCOO]- 323.103731 189.3
[M+CH3COO]- 337.119381 226.2
[M+Na-2H]- 299.080196 179.3
[M]+ 278.10498142 171.2
[M]- 278.10607858 171.2
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