CID 15957521

Schembl4666300

Structural Information

Molecular Formula
C12H17N5O2S3
SMILES
CCSN(C(=S)C1=C(C(=NC=N1)NC2CC2)[N+](=O)[O-])SCC
InChI
InChI=1S/C12H17N5O2S3/c1-3-21-17(22-4-2)12(20)9-10(16(18)19)11(14-7-13-9)15-8-5-6-8/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKey
XMIMLVDPDCSVAC-UHFFFAOYSA-N
Compound name
6-(cyclopropylamino)-N,N-bis(ethylsulfanyl)-5-nitropyrimidine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

359.05444 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.06172 158.5
[M+Na]+ 382.04366 163.1
[M-H]- 358.04716 161.9
[M+NH4]+ 377.08826 163.4
[M+K]+ 398.01760 151.0
[M+H-H2O]+ 342.05170 153.7
[M+HCOO]- 404.05264 165.7
[M+CH3COO]- 418.06829 214.6
[M+Na-2H]- 380.02911 161.7
[M]+ 359.05389 158.8
[M]- 359.05499 158.8
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