CID 6480961

[6-(methylamino)-5-nitro-pyrimidin-4-yl] pyrrolidine-1-carbodithioate

Structural Information

Molecular Formula
C10H13N5O2S2
SMILES
CNC1=C(C(=NC=N1)SC(=S)N2CCCC2)[N+](=O)[O-]
InChI
InChI=1S/C10H13N5O2S2/c1-11-8-7(15(16)17)9(13-6-12-8)19-10(18)14-4-2-3-5-14/h6H,2-5H2,1H3,(H,11,12,13)
InChIKey
XWAWABQJUHNDAI-UHFFFAOYSA-N
Compound name
[6-(methylamino)-5-nitropyrimidin-4-yl] pyrrolidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.05106 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05834 160.2
[M+Na]+ 322.04028 166.1
[M-H]- 298.04378 162.9
[M+NH4]+ 317.08488 172.6
[M+K]+ 338.01422 157.0
[M+H-H2O]+ 282.04832 156.6
[M+HCOO]- 344.04926 170.5
[M+CH3COO]- 358.06491 194.1
[M+Na-2H]- 320.02573 161.8
[M]+ 299.05051 156.6
[M]- 299.05161 156.6
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.