CID 673677

358731-01-8

Structural Information

Molecular Formula
C9H8N4O2S
SMILES
CC1=C(C(=NN1)SC2=CC=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O2S/c1-6-8(13(14)15)9(12-11-6)16-7-4-2-3-5-10-7/h2-5H,1H3,(H,11,12)
InChIKey
ZLKDMPIVTPKSDD-UHFFFAOYSA-N
Compound name
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

236.0368 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.044076 146.6
[M+Na]+ 259.026018 155.5
[M-H]- 235.029524 149.4
[M+NH4]+ 254.070623 161.3
[M+K]+ 274.999958 147.0
[M+H-H2O]+ 219.034060 143.2
[M+HCOO]- 281.035001 164.2
[M+CH3COO]- 295.050651 179.9
[M+Na-2H]- 257.011466 151.7
[M]+ 236.03625142 145.5
[M]- 236.03734858 145.5
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.