CID 59885

Isoquinolinium, 1-(2,2-bis(methylthio)ethenyl)-2-methyl-, iodide

Structural Information

Molecular Formula
C14H16NS2
SMILES
C[N+]1=C(C2=CC=CC=C2C=C1)C=C(SC)SC
InChI
InChI=1S/C14H16NS2/c1-15-9-8-11-6-4-5-7-12(11)13(15)10-14(16-2)17-3/h4-10H,1-3H3/q+1
InChIKey
AQBKKWPYMGJKNZ-UHFFFAOYSA-N
Compound name
1-[2,2-bis(methylsulfanyl)ethenyl]-2-methylisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.07242 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.07970 151.9
[M+Na]+ 285.06164 160.5
[M-H]- 261.06514 155.1
[M+NH4]+ 280.10624 169.3
[M+K]+ 301.03558 149.1
[M+H-H2O]+ 245.06968 148.2
[M+HCOO]- 307.07062 161.6
[M+CH3COO]- 321.08627 189.9
[M+Na-2H]- 283.04709 155.7
[M]+ 262.07187 153.7
[M]- 262.07297 153.7
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.