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

821
Patents

194.98126 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.988536 135.6
[M+Na]+ 217.970478 147.3
[M-H]- 193.973984 142.2
[M+NH4]+ 213.015083 156.6
[M+K]+ 233.944418 142.8
[M+H-H2O]+ 177.978520 129.9
[M+HCOO]- 239.979461 151.4
[M+CH3COO]- 253.995111 150.0
[M+Na-2H]- 215.955926 137.7
[M]+ 194.98071142 138.4
[M]- 194.98180858 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