CID 52896

2-phenacylthio-2-imidazolinium chloride

Structural Information

Molecular Formula
C11H12N2OS
SMILES
C1CN=C(N1)SCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C11H12N2OS/c14-10(9-4-2-1-3-5-9)8-15-11-12-6-7-13-11/h1-5H,6-8H2,(H,12,13)
InChIKey
QRDCPJGNSRARCL-UHFFFAOYSA-N
Compound name
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

220.06703 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.07431 148.0
[M+Na]+ 243.05625 155.3
[M-H]- 219.05975 150.8
[M+NH4]+ 238.10085 165.2
[M+K]+ 259.03019 151.1
[M+H-H2O]+ 203.06429 140.6
[M+HCOO]- 265.06523 163.2
[M+CH3COO]- 279.08088 159.6
[M+Na-2H]- 241.04170 149.2
[M]+ 220.06648 147.1
[M]- 220.06758 147.1
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