CID 15957524

Schembl4667520

Structural Information

Molecular Formula
C10H15N5O3S3
SMILES
CCSN(C(=S)C1=C(C(=NC=N1)N(C)O)[N+](=O)[O-])SCC
InChI
InChI=1S/C10H15N5O3S3/c1-4-20-15(21-5-2)10(19)7-8(14(17)18)9(13(3)16)12-6-11-7/h6,16H,4-5H2,1-3H3
InChIKey
IZDKWLFTQBYQEH-UHFFFAOYSA-N
Compound name
N,N-bis(ethylsulfanyl)-6-[hydroxy(methyl)amino]-5-nitropyrimidine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

349.0337 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.04098 165.8
[M+Na]+ 372.02292 169.2
[M-H]- 348.02642 166.2
[M+NH4]+ 367.06752 175.1
[M+K]+ 387.99686 159.4
[M+H-H2O]+ 332.03096 161.2
[M+HCOO]- 394.03190 171.2
[M+CH3COO]- 408.04755 211.2
[M+Na-2H]- 370.00837 168.1
[M]+ 349.03315 165.2
[M]- 349.03425 165.2
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

patents stripe