CID 6480957

[6-(dimethylamino)-5-nitro-pyrimidin-4-yl] n,n-dimethylcarbamodithioate

Structural Information

Molecular Formula
C9H13N5O2S2
SMILES
CN(C)C1=C(C(=NC=N1)SC(=S)N(C)C)[N+](=O)[O-]
InChI
InChI=1S/C9H13N5O2S2/c1-12(2)7-6(14(15)16)8(11-5-10-7)18-9(17)13(3)4/h5H,1-4H3
InChIKey
KHSNYKYNYHNAKR-UHFFFAOYSA-N
Compound name
[6-(dimethylamino)-5-nitropyrimidin-4-yl] N,N-dimethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.05106 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05834 156.0
[M+Na]+ 310.04028 161.7
[M-H]- 286.04378 159.5
[M+NH4]+ 305.08488 169.3
[M+K]+ 326.01422 154.9
[M+H-H2O]+ 270.04832 151.8
[M+HCOO]- 332.04926 169.4
[M+CH3COO]- 346.06491 203.4
[M+Na-2H]- 308.02573 158.7
[M]+ 287.05051 157.1
[M]- 287.05161 157.1
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.