CID 1549229

16992-40-8

Structural Information

Molecular Formula
C5H9N3OS
SMILES
CC1(C(=O)NC(=S)NN1)C
InChI
InChI=1S/C5H9N3OS/c1-5(2)3(9)6-4(10)7-8-5/h8H,1-2H3,(H2,6,7,9,10)
InChIKey
QUNUNCZHJTZYMB-UHFFFAOYSA-N
Compound name
6,6-dimethyl-3-sulfanylidene-1,2,4-triazinan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5
Patents

159.04663 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.053906 133.1
[M+Na]+ 182.035848 141.4
[M-H]- 158.039354 128.7
[M+NH4]+ 177.080453 150.5
[M+K]+ 198.009788 136.7
[M+H-H2O]+ 142.043890 128.1
[M+HCOO]- 204.044831 141.5
[M+CH3COO]- 218.060481 167.0
[M+Na-2H]- 180.021296 135.4
[M]+ 159.04608142 126.6
[M]- 159.04717858 126.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe