CID 16728955

Chembl393074

Structural Information

Molecular Formula
C13H18N6O4S
SMILES
CCS(=O)(=O)CCNC1=NC(=C(C(=N1)N2C=CN=C2C)[N+](=O)[O-])C
InChI
InChI=1S/C13H18N6O4S/c1-4-24(22,23)8-6-15-13-16-9(2)11(19(20)21)12(17-13)18-7-5-14-10(18)3/h5,7H,4,6,8H2,1-3H3,(H,15,16,17)
InChIKey
AJLXPBNXQDGDLS-UHFFFAOYSA-N
Compound name
N-(2-ethylsulfonylethyl)-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

354.11102 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11830 179.3
[M+Na]+ 377.10024 187.4
[M-H]- 353.10374 182.5
[M+NH4]+ 372.14484 188.3
[M+K]+ 393.07418 178.7
[M+H-H2O]+ 337.10828 174.8
[M+HCOO]- 399.10922 195.5
[M+CH3COO]- 413.12487 207.2
[M+Na-2H]- 375.08569 184.6
[M]+ 354.11047 182.0
[M]- 354.11157 182.0
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.