CID 6505648

Nsc 336019

Structural Information

Molecular Formula
C18H23N2S
SMILES
C[N+]1=C(C=CC2=CC=CC=C21)/C=C(/N3CCCCC3)\SC
InChI
InChI=1S/C18H23N2S/c1-19-16(11-10-15-8-4-5-9-17(15)19)14-18(21-2)20-12-6-3-7-13-20/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3/q+1
InChIKey
GKHZYAHEUHXRCQ-UHFFFAOYSA-N
Compound name
1-methyl-2-[(Z)-2-methylsulfanyl-2-piperidin-1-ylethenyl]quinolin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.1582 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.16548 170.5
[M+Na]+ 322.14742 175.7
[M-H]- 298.15092 174.3
[M+NH4]+ 317.19202 184.0
[M+K]+ 338.12136 164.2
[M+H-H2O]+ 282.15546 164.0
[M+HCOO]- 344.15640 180.3
[M+CH3COO]- 358.17205 196.6
[M+Na-2H]- 320.13287 173.6
[M]+ 299.15765 166.7
[M]- 299.15875 166.7
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.