CID 28688

Metizoline

Structural Information

Molecular Formula
C13H14N2S
SMILES
CC1=C(C2=CC=CC=C2S1)CC3=NCCN3
InChI
InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)
InChIKey
NDNKHWUXXOFHTD-UHFFFAOYSA-N
Compound name
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

22
References

6536
Patents

230.08777 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09505 150.0
[M+Na]+ 253.07699 161.1
[M-H]- 229.08049 155.1
[M+NH4]+ 248.12159 170.7
[M+K]+ 269.05093 155.9
[M+H-H2O]+ 213.08503 143.9
[M+HCOO]- 275.08597 167.6
[M+CH3COO]- 289.10162 163.3
[M+Na-2H]- 251.06244 151.1
[M]+ 230.08722 152.2
[M]- 230.08832 152.2
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