CID 2723785

2055-46-1

Structural Information

Molecular Formula
C4H8N2S
SMILES
C1CNC(=S)NC1
InChI
InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
InChIKey
NVHNGVXBCWYLFA-UHFFFAOYSA-N
Compound name
1,3-diazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

1065
Patents

116.04082 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.04810 122.1
[M+Na]+ 139.03004 128.4
[M-H]- 115.03354 119.7
[M+NH4]+ 134.07464 140.9
[M+K]+ 155.00398 124.9
[M+H-H2O]+ 99.038080 116.3
[M+HCOO]- 161.03902 133.3
[M+CH3COO]- 175.05467 160.5
[M+Na-2H]- 137.01549 125.3
[M]+ 116.04027 114.7
[M]- 116.04137 114.7
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