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]+ 237.04408 146.6
[M+Na]+ 259.02602 155.5
[M-H]- 235.02952 149.4
[M+NH4]+ 254.07062 161.3
[M+K]+ 274.99996 147.0
[M+H-H2O]+ 219.03406 143.2
[M+HCOO]- 281.03500 164.2
[M+CH3COO]- 295.05065 179.9
[M+Na-2H]- 257.01147 151.7
[M]+ 236.03625 145.5
[M]- 236.03735 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.