CID 22040439

1-isothiocyanato-2-phenoxybenzene

Structural Information

Molecular Formula
C13H9NOS
SMILES
C1=CC=C(C=C1)OC2=CC=CC=C2N=C=S
InChI
InChI=1S/C13H9NOS/c16-10-14-12-8-4-5-9-13(12)15-11-6-2-1-3-7-11/h1-9H
InChIKey
HERQJOQHRKNLIP-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

227.04048 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04776 148.1
[M+Na]+ 250.02970 163.0
[M+NH4]+ 245.07430 158.0
[M+K]+ 266.00364 152.1
[M-H]- 226.03320 154.3
[M+Na-2H]- 248.01515 158.8
[M]+ 227.03993 152.6
[M]- 227.04103 152.6
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