CID 153468

2-(carbonylmethyl)-6-methoxy-1-methylquinolinium iodide dimethyl mercaptal

Structural Information

Molecular Formula
C15H20NO2S2
SMILES
CC1C(=C([N+](C2C1(C=C(C=C2)OC)C)(C)S)C=C=O)S
InChI
InChI=1S/C15H19NO2S2/c1-10-14(19)12(7-8-17)16(3,20)13-6-5-11(18-4)9-15(10,13)2/h5-7,9-10,13,20H,1-4H3/p+1
InChIKey
CVLFAQOCXAFFFF-UHFFFAOYSA-O
Compound name
2-[6-methoxy-1,4,4a-trimethyl-1,3-bis(sulfanyl)-4,8a-dihydroquinolin-1-ium-2-yl]ethenone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.09354 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10082 156.1
[M+Na]+ 333.08276 165.8
[M-H]- 309.08626 159.2
[M+NH4]+ 328.12736 175.9
[M+K]+ 349.05670 155.3
[M+H-H2O]+ 293.09080 154.0
[M+HCOO]- 355.09174 163.8
[M+CH3COO]- 369.10739 198.1
[M+Na-2H]- 331.06821 161.1
[M]+ 310.09299 159.8
[M]- 310.09409 159.8
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.