CID 2759522

4-isothiocyanatophenyl ether

Structural Information

Molecular Formula
C14H8N2OS2
SMILES
C1=CC(=CC=C1N=C=S)OC2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C14H8N2OS2/c18-9-15-11-1-5-13(6-2-11)17-14-7-3-12(4-8-14)16-10-19/h1-8H
InChIKey
VFRHGFVMLLSTNS-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-(4-isothiocyanatophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

448
Patents

284.0078 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.01508 160.9
[M+Na]+ 306.99702 170.2
[M-H]- 283.00052 170.2
[M+NH4]+ 302.04162 178.1
[M+K]+ 322.97096 163.1
[M+H-H2O]+ 267.00506 152.7
[M+HCOO]- 329.00600 180.1
[M+CH3COO]- 343.02165 204.7
[M+Na-2H]- 304.98247 164.3
[M]+ 284.00725 164.2
[M]- 284.00835 164.2
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