CID 12856415

4-methyl-3-phenyl-1,2,4-thiadiazol-5-one

Structural Information

Molecular Formula
C9H8N2OS
SMILES
CN1C(=NSC1=O)C2=CC=CC=C2
InChI
InChI=1S/C9H8N2OS/c1-11-8(10-13-9(11)12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
CCCVRJWCKZZJPT-UHFFFAOYSA-N
Compound name
4-methyl-3-phenyl-1,2,4-thiadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.03574 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.043016 137.1
[M+Na]+ 215.024958 148.8
[M-H]- 191.028464 142.6
[M+NH4]+ 210.069563 156.9
[M+K]+ 230.998898 145.1
[M+H-H2O]+ 175.033000 130.2
[M+HCOO]- 237.033941 156.8
[M+CH3COO]- 251.049591 151.6
[M+Na-2H]- 213.010406 140.3
[M]+ 192.03519142 140.2
[M]- 192.03628858 140.2
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

No patent data available for this compound.