CID 15957520

Schembl4665862

Structural Information

Molecular Formula
C12H19N5O2S3
SMILES
CCSN(C(=S)C1=C(C(=NC=N1)NC(C)C)[N+](=O)[O-])SCC
InChI
InChI=1S/C12H19N5O2S3/c1-5-21-17(22-6-2)12(20)9-10(16(18)19)11(14-7-13-9)15-8(3)4/h7-8H,5-6H2,1-4H3,(H,13,14,15)
InChIKey
VWLFRLBDHQLGQC-UHFFFAOYSA-N
Compound name
N,N-bis(ethylsulfanyl)-5-nitro-6-(propan-2-ylamino)pyrimidine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

361.0701 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07738 170.3
[M+Na]+ 384.05932 173.3
[M-H]- 360.06282 170.4
[M+NH4]+ 379.10392 179.3
[M+K]+ 400.03326 162.6
[M+H-H2O]+ 344.06736 165.5
[M+HCOO]- 406.06830 174.8
[M+CH3COO]- 420.08395 214.8
[M+Na-2H]- 382.04477 171.4
[M]+ 361.06955 169.1
[M]- 361.07065 169.1
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

patents stripe