CID 6480956

[6-(methylamino)-5-nitro-pyrimidin-4-yl] n,n-dimethylcarbamodithioate

Structural Information

Molecular Formula
C8H11N5O2S2
SMILES
CNC1=C(C(=NC=N1)SC(=S)N(C)C)[N+](=O)[O-]
InChI
InChI=1S/C8H11N5O2S2/c1-9-6-5(13(14)15)7(11-4-10-6)17-8(16)12(2)3/h4H,1-3H3,(H,9,10,11)
InChIKey
IZUVCZAJWJDHDK-UHFFFAOYSA-N
Compound name
[6-(methylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.03543 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.04271 151.2
[M+Na]+ 296.02465 157.2
[M-H]- 272.02815 153.4
[M+NH4]+ 291.06925 164.5
[M+K]+ 311.99859 149.2
[M+H-H2O]+ 256.03269 147.3
[M+HCOO]- 318.03363 164.5
[M+CH3COO]- 332.04928 197.0
[M+Na-2H]- 294.01010 154.9
[M]+ 273.03488 150.7
[M]- 273.03598 150.7
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.