CID 3035712

1-(p-tosyl)-3,4,4-trimethyl-2-imidazolinium iodide

Structural Information

Molecular Formula
C13H19N2O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC([N+](=C2)C)(C)C
InChI
InChI=1S/C13H19N2O2S/c1-11-5-7-12(8-6-11)18(16,17)15-9-13(2,3)14(4)10-15/h5-8,10H,9H2,1-4H3/q+1
InChIKey
PSMDXWOUDYBQGK-UHFFFAOYSA-N
Compound name
1,5,5-trimethyl-3-(4-methylphenyl)sulfonyl-4H-imidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

267.11673 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12401 158.1
[M+Na]+ 290.10595 168.6
[M-H]- 266.10945 163.7
[M+NH4]+ 285.15055 176.7
[M+K]+ 306.07989 159.7
[M+H-H2O]+ 250.11399 154.7
[M+HCOO]- 312.11493 173.6
[M+CH3COO]- 326.13058 187.2
[M+Na-2H]- 288.09140 163.2
[M]+ 267.11618 160.5
[M]- 267.11728 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe