CID 16728974

Chembl233787

Structural Information

Molecular Formula
C14H18N6O4S
SMILES
CC1=C(C(=NC(=N1)NC2CCS(=O)(=O)CC2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C14H18N6O4S/c1-9-12(20(21)22)13(19-6-5-15-10(19)2)18-14(16-9)17-11-3-7-25(23,24)8-4-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKey
FCEJYSFZBHYATN-UHFFFAOYSA-N
Compound name
N-(1,1-dioxothian-4-yl)-4-methyl-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 178.2
[M+Na]+ 389.10024 185.4
[M-H]- 365.10374 183.7
[M+NH4]+ 384.14484 188.0
[M+K]+ 405.07418 176.6
[M+H-H2O]+ 349.10828 173.2
[M+HCOO]- 411.10922 192.8
[M+CH3COO]- 425.12487 207.8
[M+Na-2H]- 387.08569 182.4
[M]+ 366.11047 176.3
[M]- 366.11157 176.3
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.