CID 3032523

1-methyl-2,4-dithiobiuret

Structural Information

Molecular Formula
C3H7N3S2
SMILES
CNC(=S)NC(=S)N
InChI
InChI=1S/C3H7N3S2/c1-5-3(8)6-2(4)7/h1H3,(H4,4,5,6,7,8)
InChIKey
NHCNHWGNPGMBSS-UHFFFAOYSA-N
Compound name
1-carbamothioyl-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

149.00813 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.01541 127.5
[M+Na]+ 171.99735 133.1
[M-H]- 148.00085 126.9
[M+NH4]+ 167.04195 147.6
[M+K]+ 187.97129 129.4
[M+H-H2O]+ 132.00539 121.2
[M+HCOO]- 194.00633 140.4
[M+CH3COO]- 208.02198 178.8
[M+Na-2H]- 169.98280 127.8
[M]+ 149.00758 123.6
[M]- 149.00868 123.6
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