CID 16728954

Chembl233215

Structural Information

Molecular Formula
C13H18N6O2S
SMILES
CCSCCNC1=NC(=C(C(=N1)N2C=CN=C2C)[N+](=O)[O-])C
InChI
InChI=1S/C13H18N6O2S/c1-4-22-8-6-15-13-16-9(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
VOXHLRLHBRLSBB-UHFFFAOYSA-N
Compound name
N-(2-ethylsulfanylethyl)-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

322.1212 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12848 171.7
[M+Na]+ 345.11042 179.8
[M-H]- 321.11392 174.4
[M+NH4]+ 340.15502 182.3
[M+K]+ 361.08436 170.6
[M+H-H2O]+ 305.11846 166.6
[M+HCOO]- 367.11940 188.8
[M+CH3COO]- 381.13505 204.4
[M+Na-2H]- 343.09587 175.0
[M]+ 322.12065 173.9
[M]- 322.12175 173.9
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.