CID 284732

4430-49-3

Structural Information

Molecular Formula
C14H8N2O2S3
SMILES
C1=CC(=CC=C1N=C=S)S(=O)(=O)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C14H8N2O2S3/c17-21(18,13-5-1-11(2-6-13)15-9-19)14-7-3-12(4-8-14)16-10-20/h1-8H
InChIKey
PQCJXOVOHXALIO-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-(4-isothiocyanatophenyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

356
Patents

331.9748 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.98208 175.7
[M+Na]+ 354.96402 184.9
[M-H]- 330.96752 183.5
[M+NH4]+ 350.00862 190.1
[M+K]+ 370.93796 175.2
[M+H-H2O]+ 314.97206 167.4
[M+HCOO]- 376.97300 187.4
[M+CH3COO]- 390.98865 210.4
[M+Na-2H]- 352.94947 178.9
[M]+ 331.97425 177.2
[M]- 331.97535 177.2
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