CID 387017

Nsc680338

Structural Information

Molecular Formula
C13H13NO2S2
SMILES
CSC(=C1CC(=O)NC2=CC=CC=C2C1=O)SC
InChI
InChI=1S/C13H13NO2S2/c1-17-13(18-2)9-7-11(15)14-10-6-4-3-5-8(10)12(9)16/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
VVEZVVLYCIMJAC-UHFFFAOYSA-N
Compound name
4-[bis(methylsulfanyl)methylidene]-1H-1-benzazepine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.03876 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04604 159.4
[M+Na]+ 302.02798 164.2
[M-H]- 278.03148 161.3
[M+NH4]+ 297.07258 173.8
[M+K]+ 318.00192 163.2
[M+H-H2O]+ 262.03602 153.9
[M+HCOO]- 324.03696 165.5
[M+CH3COO]- 338.05261 196.1
[M+Na-2H]- 300.01343 157.9
[M]+ 279.03821 156.1
[M]- 279.03931 156.1
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

No patent data available for this compound.