CID 521274

50257-40-4

Structural Information

Molecular Formula

C₁₈H₂₆N₂O₂S

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N2C=CN=C2)C(C)C

InChI

InChI=1S/C18H26N2O2S/c1-12(2)15-9-16(13(3)4)18(17(10-15)14(5)6)23(21,22)20-8-7-19-11-20/h7-14H,1-6H3

InChIKey

AGGRGODMKWLSDE-UHFFFAOYSA-N

Compound name

1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 333
Patents: 334.1715 Da
Monoisotopic Mass: 4.6
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]+	335.17878	179.1
[M+Na]+	357.16072	186.8
[M-H]-	333.16422	184.0
[M+NH4]+	352.20532	193.0
[M+K]+	373.13466	183.2
[M+H-H2O]+	317.16876	171.8
[M+HCOO]-	379.16970	191.5
[M+CH3COO]-	393.18535	211.7
[M+Na-2H]-	355.14617	175.4
[M]+	334.17095	184.2
[M]-	334.17205	184.2

Literature stripe

literature stripe

Patent stripe

patents stripe