CID 6480951

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

Structural Information

Molecular Formula
C12H17N5O2S2
SMILES
CCN(CC)C(=S)SC1=NC=NC(=C1[N+](=O)[O-])NC2CC2
InChI
InChI=1S/C12H17N5O2S2/c1-3-16(4-2)12(20)21-11-9(17(18)19)10(13-7-14-11)15-8-5-6-8/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKey
URCHGWJAHTVHAM-UHFFFAOYSA-N
Compound name
[6-(cyclopropylamino)-5-nitropyrimidin-4-yl] N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.08237 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08965 158.8
[M+Na]+ 350.07159 164.5
[M-H]- 326.07509 163.8
[M+NH4]+ 345.11619 165.5
[M+K]+ 366.04553 154.3
[M+H-H2O]+ 310.07963 154.3
[M+HCOO]- 372.08057 172.2
[M+CH3COO]- 386.09622 209.4
[M+Na-2H]- 348.05704 162.1
[M]+ 327.08182 160.6
[M]- 327.08292 160.6
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.