CID 145694

1-isothiocyanato-4-phenoxybenzene

Structural Information

Molecular Formula
C13H9NOS
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
InChIKey
ZKITXAAKDFPASL-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

104
Patents

227.04048 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.047756 147.2
[M+Na]+ 250.029698 155.9
[M-H]- 226.033204 155.7
[M+NH4]+ 245.074303 166.2
[M+K]+ 266.003638 151.3
[M+H-H2O]+ 210.037740 139.8
[M+HCOO]- 272.038681 170.0
[M+CH3COO]- 286.054331 191.0
[M+Na-2H]- 248.015146 152.9
[M]+ 227.03993142 149.6
[M]- 227.04102858 149.6
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