CID 6480959

(6-ethoxy-2-methyl-5-nitro-pyrimidin-4-yl) pyrrolidine-1-carbodithioate

Structural Information

Molecular Formula
C12H16N4O3S2
SMILES
CCOC1=C(C(=NC(=N1)C)SC(=S)N2CCCC2)[N+](=O)[O-]
InChI
InChI=1S/C12H16N4O3S2/c1-3-19-10-9(16(17)18)11(14-8(2)13-10)21-12(20)15-6-4-5-7-15/h3-7H2,1-2H3
InChIKey
WHPFBFJPHHGQNQ-UHFFFAOYSA-N
Compound name
(6-ethoxy-2-methyl-5-nitropyrimidin-4-yl) pyrrolidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.06638 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07366 170.4
[M+Na]+ 351.05560 176.9
[M-H]- 327.05910 173.3
[M+NH4]+ 346.10020 182.3
[M+K]+ 367.02954 168.1
[M+H-H2O]+ 311.06364 167.0
[M+HCOO]- 373.06458 179.4
[M+CH3COO]- 387.08023 198.4
[M+Na-2H]- 349.04105 169.7
[M]+ 328.06583 169.9
[M]- 328.06693 169.9
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.