CID 495542

Nsc657959

Structural Information

Molecular Formula
C18H22O3S2
SMILES
CC(=O)C1C(C=CC2=C(C=CC(=C12)OC)OC)C3(SCCS3)C
InChI
InChI=1S/C18H22O3S2/c1-11(19)16-13(18(2)22-9-10-23-18)6-5-12-14(20-3)7-8-15(21-4)17(12)16/h5-8,13,16H,9-10H2,1-4H3
InChIKey
YRAWULGEUZEPKB-UHFFFAOYSA-N
Compound name
1-[5,8-dimethoxy-2-(2-methyl-1,3-dithiolan-2-yl)-1,2-dihydronaphthalen-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.10104 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10832 178.6
[M+Na]+ 373.09026 186.1
[M-H]- 349.09376 185.4
[M+NH4]+ 368.13486 197.5
[M+K]+ 389.06420 181.8
[M+H-H2O]+ 333.09830 173.6
[M+HCOO]- 395.09924 187.3
[M+CH3COO]- 409.11489 210.6
[M+Na-2H]- 371.07571 177.0
[M]+ 350.10049 183.3
[M]- 350.10159 183.3
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.