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

980
Patents

211.06332 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.070596 143.0
[M+Na]+ 234.052538 151.2
[M-H]- 210.056044 151.3
[M+NH4]+ 229.097143 161.8
[M+K]+ 250.026478 148.2
[M+H-H2O]+ 194.060580 135.3
[M+HCOO]- 256.061521 171.2
[M+CH3COO]- 270.077171 189.3
[M+Na-2H]- 232.037986 151.8
[M]+ 211.06277142 144.6
[M]- 211.06386858 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