CID 264055

Nsc98868

Structural Information

Molecular Formula

C₁₃H₁₇NO₃S

SMILES

C1CCN2CC3=C(CC2C1)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C13H17NO3S/c15-18(16,17)13-6-3-4-10-8-11-5-1-2-7-14(11)9-12(10)13/h3-4,6,11H,1-2,5,7-9H2,(H,15,16,17)

InChIKey

DAHVFPCWXMSRGV-UHFFFAOYSA-N

Compound name

2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizine-7-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.09293 Da
Monoisotopic Mass: -0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.100206	156.1
[M+Na]+	290.082148	162.5
[M-H]-	266.085654	157.7
[M+NH4]+	285.126753	172.9
[M+K]+	306.056088	158.4
[M+H-H2O]+	250.090190	150.0
[M+HCOO]-	312.091131	164.8
[M+CH3COO]-	326.106781	191.3
[M+Na-2H]-	288.067596	161.5
[M]+	267.09238142	153.7
[M]-	267.09347858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.