CID 688072

77451-51-5

Structural Information

Molecular Formula

C₉H₈N₄O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C=NC(=N2)[N+](=O)[O-]

InChI

InChI=1S/C9H8N4O4S/c1-7-2-4-8(5-3-7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3

InChIKey

ZQMJAWSQRGYFBM-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 268.0266 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	269.03388	151.7
[M+Na]+	291.01582	164.2
[M+NH4]+	286.06042	157.4
[M+K]+	306.98976	162.9
[M-H]-	267.01932	153.1
[M+Na-2H]-	289.00127	157.9
[M]+	268.02605	154.0
[M]-	268.02715	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe