CID 3079266

124939-81-7

Structural Information

Molecular Formula
C19H19OS2
SMILES
C[S+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
InChI
InChI=1S/C19H19OS2/c1-22-10-7-13(8-11-22)18-15-5-3-2-4-14(15)12-17(20)19-16(18)6-9-21-19/h2-6,9H,7-8,10-12H2,1H3/q+1
InChIKey
HOKCHFDKSDRLOR-UHFFFAOYSA-N
Compound name
2-(1-methylthian-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.08774 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09502 181.3
[M+Na]+ 350.07696 186.5
[M-H]- 326.08046 189.6
[M+NH4]+ 345.12156 198.3
[M+K]+ 366.05090 178.5
[M+H-H2O]+ 310.08500 179.7
[M+HCOO]- 372.08594 188.4
[M+CH3COO]- 386.10159 190.2
[M+Na-2H]- 348.06241 180.5
[M]+ 327.08719 175.4
[M]- 327.08829 175.4
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.