CID 362202

Nsc625801

Structural Information

Molecular Formula
C16H19NO2S2
SMILES
COC1=CC2=C(C(=C1)OC)C3(CC(C2)CC#N)SCCS3
InChI
InChI=1S/C16H19NO2S2/c1-18-13-8-12-7-11(3-4-17)10-16(20-5-6-21-16)15(12)14(9-13)19-2/h8-9,11H,3,5-7,10H2,1-2H3
InChIKey
DXOMCJGBIFSQPY-UHFFFAOYSA-N
Compound name
2-(5',7'-dimethoxyspiro[1,3-dithiolane-2,4'-2,3-dihydro-1H-naphthalene]-2'-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.08572 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09300 178.1
[M+Na]+ 344.07494 189.7
[M-H]- 320.07844 184.2
[M+NH4]+ 339.11954 197.3
[M+K]+ 360.04888 182.2
[M+H-H2O]+ 304.08298 167.5
[M+HCOO]- 366.08392 184.7
[M+CH3COO]- 380.09957 187.9
[M+Na-2H]- 342.06039 178.5
[M]+ 321.08517 176.2
[M]- 321.08627 176.2
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.