CID 3054131

1h-imidazole, 1-((2-(2-naphthalenyl)-1,3-dithiolan-2-yl)methyl)-, dihydrochloride, hydrate (2:2:1)

Structural Information

Molecular Formula
C17H16N2S2
SMILES
C1CSC(S1)(CN2C=CN=C2)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C17H16N2S2/c1-2-4-15-11-16(6-5-14(15)3-1)17(20-9-10-21-17)12-19-8-7-18-13-19/h1-8,11,13H,9-10,12H2
InChIKey
DEUFWVCGAHLAMF-UHFFFAOYSA-N
Compound name
1-[(2-naphthalen-2-yl-1,3-dithiolan-2-yl)methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.0755 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08278 168.3
[M+Na]+ 335.06472 179.8
[M-H]- 311.06822 177.1
[M+NH4]+ 330.10932 188.1
[M+K]+ 351.03866 173.6
[M+H-H2O]+ 295.07276 161.9
[M+HCOO]- 357.07370 181.5
[M+CH3COO]- 371.08935 180.5
[M+Na-2H]- 333.05017 169.4
[M]+ 312.07495 171.2
[M]- 312.07605 171.2
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.