CID 6480950

[6-(isopropylamino)-5-nitro-pyrimidin-4-yl] n,n-diethylcarbamodithioate

Structural Information

Molecular Formula
C12H19N5O2S2
SMILES
CCN(CC)C(=S)SC1=NC=NC(=C1[N+](=O)[O-])NC(C)C
InChI
InChI=1S/C12H19N5O2S2/c1-5-16(6-2)12(20)21-11-9(17(18)19)10(13-7-14-11)15-8(3)4/h7-8H,5-6H2,1-4H3,(H,13,14,15)
InChIKey
UDNNLNTZFUAVAO-UHFFFAOYSA-N
Compound name
[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.09802 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10530 167.9
[M+Na]+ 352.08724 171.9
[M-H]- 328.09074 169.5
[M+NH4]+ 347.13184 178.9
[M+K]+ 368.06118 163.6
[M+H-H2O]+ 312.09528 163.5
[M+HCOO]- 374.09622 179.0
[M+CH3COO]- 388.11187 209.5
[M+Na-2H]- 350.07269 169.2
[M]+ 329.09747 168.3
[M]- 329.09857 168.3
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.