CID 68724

Pirinidazole

Structural Information

Molecular Formula
C10H10N4O2S
SMILES
CN1C(=CN=C1CSC2=CC=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C10H10N4O2S/c1-13-8(12-6-10(13)14(15)16)7-17-9-4-2-3-5-11-9/h2-6H,7H2,1H3
InChIKey
IRVDBEMWNQAVEV-UHFFFAOYSA-N
Compound name
2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

250.05244 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.059716 151.7
[M+Na]+ 273.041658 160.5
[M-H]- 249.045164 155.6
[M+NH4]+ 268.086263 166.5
[M+K]+ 289.015598 152.7
[M+H-H2O]+ 233.049700 147.7
[M+HCOO]- 295.050641 170.3
[M+CH3COO]- 309.066291 185.7
[M+Na-2H]- 271.027106 156.5
[M]+ 250.05189142 152.6
[M]- 250.05298858 152.6
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

patents stripe