CID 58579

2-((2-isopropylphenylthio)methyl)-2-imidazoline hydrochloride

Structural Information

Molecular Formula
C13H18N2S
SMILES
CC(C)C1=CC=CC=C1SCC2=NCCN2
InChI
InChI=1S/C13H18N2S/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKey
LBXZLNMPNLYZRU-UHFFFAOYSA-N
Compound name
2-[(2-propan-2-ylphenyl)sulfanylmethyl]-4,5-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.11906 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.126336 153.5
[M+Na]+ 257.108278 160.5
[M-H]- 233.111784 156.2
[M+NH4]+ 252.152883 170.5
[M+K]+ 273.082218 155.9
[M+H-H2O]+ 217.116320 146.0
[M+HCOO]- 279.117261 167.6
[M+CH3COO]- 293.132911 164.7
[M+Na-2H]- 255.093726 153.0
[M]+ 234.11851142 153.1
[M]- 234.11960858 153.1
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

No patent data available for this compound.