CID 16204505

Ft9y34w9ul

Structural Information

Molecular Formula

C₂₀H₁₉N₃O₅S

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3S(=O)(=O)O

InChI

InChI=1S/C20H19N3O5S/c1-3-22(4-2)14-10-9-13-11-15(20(24)28-18(13)12-14)19-21-16-7-5-6-8-17(16)23(19)29(25,26)27/h5-12H,3-4H2,1-2H3,(H,25,26,27)

InChIKey

SAIBMELRJGTEPJ-UHFFFAOYSA-N

Compound name

2-[7-(diethylamino)-2-oxochromen-3-yl]benzimidazole-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 413.10455 Da
Monoisotopic Mass: 3.1
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]+	414.111826	196.1
[M+Na]+	436.093768	207.3
[M-H]-	412.097274	204.3
[M+NH4]+	431.138373	206.9
[M+K]+	452.067708	203.8
[M+H-H2O]+	396.101810	188.2
[M+HCOO]-	458.102751	211.5
[M+CH3COO]-	472.118401	225.0
[M+Na-2H]-	434.079216	201.1
[M]+	413.10400142	206.0
[M]-	413.10509858	206.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.