CID 4466144

Nsc-56904

Structural Information

Molecular Formula
C5H8N2OS
SMILES
CN1CCC(=O)NC1=S
InChI
InChI=1S/C5H8N2OS/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9)
InChIKey
HFWHSXCCKCIEHZ-UHFFFAOYSA-N
Compound name
1-methyl-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

144.03574 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.043016 127.8
[M+Na]+ 167.024958 136.0
[M-H]- 143.028464 127.4
[M+NH4]+ 162.069563 146.7
[M+K]+ 182.998898 133.0
[M+H-H2O]+ 127.033000 122.0
[M+HCOO]- 189.033941 140.5
[M+CH3COO]- 203.049591 169.5
[M+Na-2H]- 165.010406 129.7
[M]+ 144.03519142 124.1
[M]- 144.03628858 124.1
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