CID 6480955

(6-ethoxy-2-methyl-5-nitro-pyrimidin-4-yl) n,n-diethylcarbamodithioate

Structural Information

Molecular Formula
C12H18N4O3S2
SMILES
CCN(CC)C(=S)SC1=NC(=NC(=C1[N+](=O)[O-])OCC)C
InChI
InChI=1S/C12H18N4O3S2/c1-5-15(6-2)12(20)21-11-9(16(17)18)10(19-7-3)13-8(4)14-11/h5-7H2,1-4H3
InChIKey
ZPJXYJDAIGIFKV-UHFFFAOYSA-N
Compound name
(6-ethoxy-2-methyl-5-nitropyrimidin-4-yl) N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.08203 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08931 169.2
[M+Na]+ 353.07125 175.0
[M-H]- 329.07475 171.2
[M+NH4]+ 348.11585 180.8
[M+K]+ 369.04519 166.7
[M+H-H2O]+ 313.07929 165.2
[M+HCOO]- 375.08023 180.6
[M+CH3COO]- 389.09588 207.2
[M+Na-2H]- 351.05670 170.0
[M]+ 330.08148 172.6
[M]- 330.08258 172.6
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.