CID 4182760

Me-3,11-dithia-tricyclo(11.2.2.1(5,9))octadeca-1(16),5,7,9(18),13(17),14-hexaene

Structural Information

Molecular Formula
C17H18S2
SMILES
CC1=C2CSCC3=CC=C(CSCC1=CC=C2)C=C3
InChI
InChI=1S/C17H18S2/c1-13-16-3-2-4-17(13)12-19-10-15-7-5-14(6-8-15)9-18-11-16/h2-8H,9-12H2,1H3
InChIKey
QYMOYWOLXMBWCO-UHFFFAOYSA-N
Compound name
18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.085 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09228 168.7
[M+Na]+ 309.07422 171.4
[M-H]- 285.07772 155.7
[M+NH4]+ 304.11882 186.7
[M+K]+ 325.04816 171.1
[M+H-H2O]+ 269.08226 170.9
[M+HCOO]- 331.08320 166.6
[M+CH3COO]- 345.09885 173.9
[M+Na-2H]- 307.05967 178.7
[M]+ 286.08445 172.5
[M]- 286.08555 172.5
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.