CID 60345

5,7-dihydro-6-methyldibenzo(c,e)thiepinium iodide

Structural Information

Molecular Formula
C15H15S
SMILES
C[S+]1CC2=CC=CC=C2C3=CC=CC=C3C1
InChI
InChI=1S/C15H15S/c1-16-10-12-6-2-4-8-14(12)15-9-5-3-7-13(15)11-16/h2-9H,10-11H2,1H3/q+1
InChIKey
GXPGONQVRBBTKO-UHFFFAOYSA-N
Compound name
6-methyl-5,7-dihydrobenzo[d][2]benzothiepin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.08945 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09673 149.7
[M+Na]+ 250.07867 156.4
[M-H]- 226.08217 156.4
[M+NH4]+ 245.12327 169.1
[M+K]+ 266.05261 150.5
[M+H-H2O]+ 210.08671 148.3
[M+HCOO]- 272.08765 164.7
[M+CH3COO]- 286.10330 186.2
[M+Na-2H]- 248.06412 156.8
[M]+ 227.08890 146.5
[M]- 227.09000 146.5
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.