CID 11970652

78972-35-7

Structural Information

Molecular Formula
C9H6N2OS3
SMILES
C1=CC=C(C=C1)SC2=NC(=O)NC(=S)S2
InChI
InChI=1S/C9H6N2OS3/c12-7-10-8(13)15-9(11-7)14-6-4-2-1-3-5-6/h1-5H,(H,10,12,13)
InChIKey
LRIJHTTZIWLUKH-UHFFFAOYSA-N
Compound name
6-phenylsulfanyl-2-sulfanylidene-1,3,5-thiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

253.96423 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.97151 145.8
[M+Na]+ 276.95345 157.2
[M-H]- 252.95695 148.3
[M+NH4]+ 271.99805 160.3
[M+K]+ 292.92739 147.7
[M+H-H2O]+ 236.96149 139.5
[M+HCOO]- 298.96243 151.9
[M+CH3COO]- 312.97808 156.8
[M+Na-2H]- 274.93890 147.9
[M]+ 253.96368 145.2
[M]- 253.96478 145.2
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