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 159.5
[M+Na]+ 310.99194 166.6
[M-H]- 286.99544 167.1
[M+NH4]+ 306.03654 174.8
[M+K]+ 326.96588 155.9
[M+H-H2O]+ 270.99998 155.8
[M+HCOO]- 333.00092 176.7
[M+CH3COO]- 347.01657 196.0
[M+Na-2H]- 308.97739 163.8
[M]+ 288.00217 159.1
[M]- 288.00327 159.1
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