CID 3054133

1,3-dithiane, 2-(1h-imidazol-1-ylmethyl)-2-(2-naphthalenyl)-, monohydrochloride

Structural Information

Molecular Formula
C18H18N2S2
SMILES
C1CSC(SC1)(CN2C=CN=C2)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C18H18N2S2/c1-2-5-16-12-17(7-6-15(16)4-1)18(21-10-3-11-22-18)13-20-9-8-19-14-20/h1-2,4-9,12,14H,3,10-11,13H2
InChIKey
UEJCDOOXPGGYKG-UHFFFAOYSA-N
Compound name
1-[(2-naphthalen-2-yl-1,3-dithian-2-yl)methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

326.09116 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09844 170.5
[M+Na]+ 349.08038 180.0
[M-H]- 325.08388 178.0
[M+NH4]+ 344.12498 187.5
[M+K]+ 365.05432 173.0
[M+H-H2O]+ 309.08842 162.7
[M+HCOO]- 371.08936 180.8
[M+CH3COO]- 385.10501 181.2
[M+Na-2H]- 347.06583 173.4
[M]+ 326.09061 170.9
[M]- 326.09171 170.9
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.