CID 23674

Actinoquinol

Structural Information

Molecular Formula

C₁₁H₁₁NO₄S

SMILES

CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2

InChI

InChI=1S/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9/h3-7H,2H2,1H3,(H,13,14,15)

InChIKey

YAMVZYRZAMBCED-UHFFFAOYSA-N

Compound name

8-ethoxyquinoline-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 403
References: 384
Patents: 253.04088 Da
Monoisotopic Mass: 1.3
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]+	254.04816	151.7
[M+Na]+	276.03010	161.7
[M-H]-	252.03360	154.2
[M+NH4]+	271.07470	168.6
[M+K]+	292.00404	158.0
[M+H-H2O]+	236.03814	145.6
[M+HCOO]-	298.03908	167.2
[M+CH3COO]-	312.05473	188.1
[M+Na-2H]-	274.01555	158.4
[M]+	253.04033	156.7
[M]-	253.04143	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe