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]+ 193.04302 137.1
[M+Na]+ 215.02496 148.8
[M-H]- 191.02846 142.6
[M+NH4]+ 210.06956 156.9
[M+K]+ 230.99890 145.1
[M+H-H2O]+ 175.03300 130.2
[M+HCOO]- 237.03394 156.8
[M+CH3COO]- 251.04959 151.6
[M+Na-2H]- 213.01041 140.3
[M]+ 192.03519 140.2
[M]- 192.03629 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.