CID 11805627

Phenyl-3h-1,2,4-dithiazol-3-one

Structural Information

Molecular Formula
C8H5NOS2
SMILES
C1=CC=C(C=C1)C2=NC(=O)SS2
InChI
InChI=1S/C8H5NOS2/c10-8-9-7(11-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey
LKDWQHQNDDNHSC-UHFFFAOYSA-N
Compound name
5-phenyl-1,2,4-dithiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

776
Patents

194.98126 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.98854 135.6
[M+Na]+ 217.97048 147.3
[M-H]- 193.97398 142.2
[M+NH4]+ 213.01508 156.6
[M+K]+ 233.94442 142.8
[M+H-H2O]+ 177.97852 129.9
[M+HCOO]- 239.97946 151.4
[M+CH3COO]- 253.99511 150.0
[M+Na-2H]- 215.95593 137.7
[M]+ 194.98071 138.4
[M]- 194.98181 138.4
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