CID 3049742

5,6,8,9-tetrahydrodibenzo(c,h)thioxanthylium perchlorate

Structural Information

Molecular Formula
C21H17S
SMILES
C1CC2=CC3=C(C4=CC=CC=C4CC3)[S+]=C2C5=CC=CC=C51
InChI
InChI=1S/C21H17S/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h1-8,13H,9-12H2/q+1
InChIKey
JYZXFYJAQSELLV-UHFFFAOYSA-N
Compound name
2-thioniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1051 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11238 164.1
[M+Na]+ 324.09432 171.9
[M-H]- 300.09782 170.6
[M+NH4]+ 319.13892 183.1
[M+K]+ 340.06826 159.4
[M+H-H2O]+ 284.10236 158.5
[M+HCOO]- 346.10330 175.6
[M+CH3COO]- 360.11895 174.7
[M+Na-2H]- 322.07977 173.7
[M]+ 301.10455 162.4
[M]- 301.10565 162.4
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.