CID 625628

4-isothiocyanato-4'-nitrodiphenyl sulfide

Structural Information

Molecular Formula
C13H8N2O2S2
SMILES
C1=CC(=CC=C1N=C=S)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O2S2/c16-15(17)11-3-7-13(8-4-11)19-12-5-1-10(2-6-12)14-9-18/h1-8H
InChIKey
XQXCSNLNVVAJRO-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

288.00272 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.01000 155.5
[M+Na]+ 310.99194 169.5
[M+NH4]+ 306.03654 164.7
[M+K]+ 326.96588 160.4
[M-H]- 286.99544 162.4
[M+Na-2H]- 308.97739 164.5
[M]+ 288.00217 160.3
[M]- 288.00327 160.3
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