CID 18377215

127667-44-1

Structural Information

Molecular Formula
C26H24N2O2
SMILES
CC(C)(C1=CC=C(C=C1)OC#N)C2=CC(=CC=C2)C(C)(C)C3=CC=C(C=C3)OC#N
InChI
InChI=1S/C26H24N2O2/c1-25(2,19-8-12-23(13-9-19)29-17-27)21-6-5-7-22(16-21)26(3,4)20-10-14-24(15-11-20)30-18-28/h5-16H,1-4H3
InChIKey
QODYBLNVIHQJIW-UHFFFAOYSA-N
Compound name
[4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

805
Patents

396.18378 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.19106 210.7
[M+Na]+ 419.17300 219.9
[M-H]- 395.17650 215.7
[M+NH4]+ 414.21760 217.2
[M+K]+ 435.14694 211.8
[M+H-H2O]+ 379.18104 193.1
[M+HCOO]- 441.18198 219.4
[M+CH3COO]- 455.19763 241.6
[M+Na-2H]- 417.15845 209.5
[M]+ 396.18323 203.6
[M]- 396.18433 203.6
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

patents stripe