CID 2734896

4-phenoxyphenyl isocyanate

Structural Information

Molecular Formula
C13H9NO2
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C13H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12/h1-9H
InChIKey
PNBUGOFIKAHZRW-UHFFFAOYSA-N
Compound name
1-isocyanato-4-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

906
Patents

211.06332 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07060 143.0
[M+Na]+ 234.05254 151.2
[M-H]- 210.05604 151.3
[M+NH4]+ 229.09714 161.8
[M+K]+ 250.02648 148.2
[M+H-H2O]+ 194.06058 135.3
[M+HCOO]- 256.06152 171.2
[M+CH3COO]- 270.07717 189.3
[M+Na-2H]- 232.03799 151.8
[M]+ 211.06277 144.6
[M]- 211.06387 144.6
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