CID 6480962

Chembl4647068

Structural Information

Molecular Formula
C11H15N5O2S2
SMILES
CN(C)C1=C(C(=NC=N1)SC(=S)N2CCCC2)[N+](=O)[O-]
InChI
InChI=1S/C11H15N5O2S2/c1-14(2)9-8(16(17)18)10(13-7-12-9)20-11(19)15-5-3-4-6-15/h7H,3-6H2,1-2H3
InChIKey
ZWWQJTVSAGLZMM-UHFFFAOYSA-N
Compound name
[6-(dimethylamino)-5-nitropyrimidin-4-yl] pyrrolidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07398 165.1
[M+Na]+ 336.05592 170.7
[M-H]- 312.05942 169.1
[M+NH4]+ 331.10052 177.6
[M+K]+ 352.02986 162.8
[M+H-H2O]+ 296.06396 161.2
[M+HCOO]- 358.06490 175.5
[M+CH3COO]- 372.08055 200.3
[M+Na-2H]- 334.04137 165.7
[M]+ 313.06615 163.1
[M]- 313.06725 163.1
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

No patent data available for this compound.