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
2
Annotation Hits

0
References

60
Patents

250.0776 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.084876 154.9
[M+Na]+ 273.066818 166.5
[M-H]- 249.070324 160.6
[M+NH4]+ 268.111423 172.6
[M+K]+ 289.040758 162.4
[M+H-H2O]+ 233.074860 148.2
[M+HCOO]- 295.075801 172.4
[M+CH3COO]- 309.091451 191.3
[M+Na-2H]- 271.052266 156.8
[M]+ 250.07705142 159.6
[M]- 250.07814858 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