CID 3079264

2h-thiopyranium, 4-(9,10-dihydro-4h-benzo(4,5)cyclohepta(1,2-b)thien-4-ylidene)tetrahydro-1-methyl-, iodide

Structural Information

Molecular Formula
C19H21S2
SMILES
C[S+]1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1
InChI
InChI=1S/C19H21S2/c1-21-12-9-15(10-13-21)19-16-5-3-2-4-14(16)6-7-18-17(19)8-11-20-18/h2-5,8,11H,6-7,9-10,12-13H2,1H3/q+1
InChIKey
YPUOXGAZSJOBMM-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-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.10846 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11574 167.6
[M+Na]+ 336.09768 180.1
[M+NH4]+ 331.14228 179.3
[M+K]+ 352.07162 170.9
[M-H]- 312.10118 174.8
[M+Na-2H]- 334.08313 173.8
[M]+ 313.10791 172.8
[M]- 313.10901 172.8
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.