CID 198229

Almarl

Structural Information

Molecular Formula

C₁₆H₂₁ClN₂O₄S₂

SMILES

C1=CC2=C(C=CN=C2C=C1Cl)OCCCCCNCCSS(=O)(=O)O

InChI

InChI=1S/C16H21ClN2O4S2/c17-13-4-5-14-15(12-13)19-8-6-16(14)23-10-3-1-2-7-18-9-11-24-25(20,21)22/h4-6,8,12,18H,1-3,7,9-11H2,(H,20,21,22)

InChIKey

CKQHXOCXLJZGSX-UHFFFAOYSA-N

Compound name

7-chloro-4-[5-(2-sulfosulfanylethylamino)pentoxy]quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 404.06314 Da
Monoisotopic Mass: 0.5
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]+	405.07042	185.3
[M+Na]+	427.05236	191.9
[M-H]-	403.05586	186.0
[M+NH4]+	422.09696	196.5
[M+K]+	443.02630	184.4
[M+H-H2O]+	387.06040	179.1
[M+HCOO]-	449.06134	190.1
[M+CH3COO]-	463.07699	215.7
[M+Na-2H]-	425.03781	189.2
[M]+	404.06259	193.6
[M]-	404.06369	193.6

Literature stripe

literature stripe

Patent stripe

patents stripe