CID 372315

Nsc647374

Structural Information

Molecular Formula
C18H22OS2
SMILES
CC12CCC3(C=C1CCC4=C2C=CC(=C4)OC)SCCS3
InChI
InChI=1S/C18H22OS2/c1-17-7-8-18(20-9-10-21-18)12-14(17)4-3-13-11-15(19-2)5-6-16(13)17/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKey
ZVALSGVHMXNGPY-UHFFFAOYSA-N
Compound name
7'-methoxy-4'a-methylspiro[1,3-dithiolane-2,2'-3,4,9,10-tetrahydrophenanthrene]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1112 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11848 169.9
[M+Na]+ 341.10042 177.6
[M-H]- 317.10392 175.6
[M+NH4]+ 336.14502 193.1
[M+K]+ 357.07436 172.2
[M+H-H2O]+ 301.10846 164.6
[M+HCOO]- 363.10940 176.4
[M+CH3COO]- 377.12505 180.3
[M+Na-2H]- 339.08587 173.0
[M]+ 318.11065 169.7
[M]- 318.11175 169.7
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.