CID 3388700

71100-55-5

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₄S

SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=C(N=C2)[N+](=O)[O-])C

InChI

InChI=1S/C12H13N3O4S/c1-8-4-9(2)12(10(3)5-8)20(18,19)14-6-11(13-7-14)15(16)17/h4-7H,1-3H3

InChIKey

PAKWZTBBQYPFSX-UHFFFAOYSA-N

Compound name

4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 295.06268 Da
Monoisotopic Mass: 2.5
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]+	296.069956	164.1
[M+Na]+	318.051898	173.8
[M-H]-	294.055404	170.0
[M+NH4]+	313.096503	178.6
[M+K]+	334.025838	166.0
[M+H-H2O]+	278.059940	161.5
[M+HCOO]-	340.060881	182.3
[M+CH3COO]-	354.076531	193.6
[M+Na-2H]-	316.037346	168.4
[M]+	295.06213142	166.7
[M]-	295.06322858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe