CID 99556

1-((2,4,6-trimethylphenyl)sulphonyl)-1h-imidazole

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=CN=C2)C
InChI
InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3
InChIKey
XFHVQSPNDDOABS-UHFFFAOYSA-N
Compound name
1-(2,4,6-trimethylphenyl)sulfonylimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

250.0776 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 154.9
[M+Na]+ 273.06682 166.5
[M-H]- 249.07032 160.6
[M+NH4]+ 268.11142 172.6
[M+K]+ 289.04076 162.4
[M+H-H2O]+ 233.07486 148.2
[M+HCOO]- 295.07580 172.4
[M+CH3COO]- 309.09145 191.3
[M+Na-2H]- 271.05227 156.8
[M]+ 250.07705 159.6
[M]- 250.07815 159.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe