CID 16728980

Chembl236418

Structural Information

Molecular Formula
C13H16N6O2S
SMILES
CC1=C(C(=NC(=N1)NC2CCSC2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C13H16N6O2S/c1-8-11(19(20)21)12(18-5-4-14-9(18)2)17-13(15-8)16-10-3-6-22-7-10/h4-5,10H,3,6-7H2,1-2H3,(H,15,16,17)
InChIKey
HOABTPBDLLWAEX-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(thiolan-3-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.10553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11281 169.9
[M+Na]+ 343.09475 177.1
[M-H]- 319.09825 176.1
[M+NH4]+ 338.13935 181.9
[M+K]+ 359.06869 168.8
[M+H-H2O]+ 303.10279 165.0
[M+HCOO]- 365.10373 186.6
[M+CH3COO]- 379.11938 201.2
[M+Na-2H]- 341.08020 171.3
[M]+ 320.10498 168.1
[M]- 320.10608 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.