CID 16728981

Chembl234407

Structural Information

Molecular Formula
C14H18N6O4S
SMILES
C[C@@H]1[C@H](CCS1(=O)=O)NC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C
InChI
InChI=1S/C14H18N6O4S/c1-8-12(20(21)22)13(19-6-5-15-10(19)3)18-14(16-8)17-11-4-7-25(23,24)9(11)2/h5-6,9,11H,4,7H2,1-3H3,(H,16,17,18)/t9-,11+/m1/s1
InChIKey
XDNHDNLGEPPFAY-KOLCDFICSA-N
Compound name
4-methyl-N-[(2R,3S)-2-methyl-1,1-dioxothiolan-3-yl]-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.11102 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11830 178.6
[M+Na]+ 389.10024 187.5
[M-H]- 365.10374 185.5
[M+NH4]+ 384.14484 190.9
[M+K]+ 405.07418 179.3
[M+H-H2O]+ 349.10828 175.1
[M+HCOO]- 411.10922 195.6
[M+CH3COO]- 425.12487 208.6
[M+Na-2H]- 387.08569 180.8
[M]+ 366.11047 179.5
[M]- 366.11157 179.5
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.