CID 2733389

59377-20-7

Structural Information

Molecular Formula
C13H9NO2
SMILES
C1=CC=C(C=C1)OC2=CC=CC=C2N=C=O
InChI
InChI=1S/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
InChIKey
KCHQIPPONLLUGU-UHFFFAOYSA-N
Compound name
1-isocyanato-2-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

377
Patents

211.06332 Da
Monoisotopic Mass

4.3
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

No literature data available for this compound.

Patent stripe

patents stripe