CID 130004909

858007-69-9

Structural Information

Molecular Formula
C9H9N3OS
SMILES
CC1=CC=CC=C1NC2=NNC(=O)S2
InChI
InChI=1S/C9H9N3OS/c1-6-4-2-3-5-7(6)10-8-11-12-9(13)14-8/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
ZYNKQFRRBDUIQP-UHFFFAOYSA-N
Compound name
5-(2-methylanilino)-3H-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.04663 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.053906 141.1
[M+Na]+ 230.035848 151.3
[M-H]- 206.039354 145.0
[M+NH4]+ 225.080453 159.1
[M+K]+ 246.009788 146.5
[M+H-H2O]+ 190.043890 134.0
[M+HCOO]- 252.044831 160.3
[M+CH3COO]- 266.060481 154.2
[M+Na-2H]- 228.021296 144.6
[M]+ 207.04608142 141.6
[M]- 207.04717858 141.6
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.