CID 16728973

Chembl395344

Structural Information

Molecular Formula
C14H18N6O2S
SMILES
CC1=C(C(=NC(=N1)NC2CCSCC2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C14H18N6O2S/c1-9-12(20(21)22)13(19-6-5-15-10(19)2)18-14(16-9)17-11-3-7-23-8-4-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKey
WCOGTFNZOYDKQP-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(thian-4-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.1212 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12848 173.3
[M+Na]+ 357.11042 179.2
[M-H]- 333.11392 178.3
[M+NH4]+ 352.15502 182.7
[M+K]+ 373.08436 169.9
[M+H-H2O]+ 317.11846 167.5
[M+HCOO]- 379.11940 187.4
[M+CH3COO]- 393.13505 204.4
[M+Na-2H]- 355.09587 176.0
[M]+ 334.12065 169.5
[M]- 334.12175 169.5
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.