CID 23654074

Schembl4205976

Structural Information

Molecular Formula

C₁₉H₁₆N₂O₂S

SMILES

CC1=CC2=C(C=C1C)N=C(N2)SCC3=CC4=CC=CC=C4OC3=O

InChI

InChI=1S/C19H16N2O2S/c1-11-7-15-16(8-12(11)2)21-19(20-15)24-10-14-9-13-5-3-4-6-17(13)23-18(14)22/h3-9H,10H2,1-2H3,(H,20,21)

InChIKey

JMYGCBAHUGZCSJ-UHFFFAOYSA-N

Compound name

3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 336.09326 Da
Monoisotopic Mass: 4.6
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]+	337.10054	177.4
[M+Na]+	359.08248	190.6
[M-H]-	335.08598	184.3
[M+NH4]+	354.12708	191.8
[M+K]+	375.05642	184.1
[M+H-H2O]+	319.09052	169.9
[M+HCOO]-	381.09146	192.7
[M+CH3COO]-	395.10711	189.4
[M+Na-2H]-	357.06793	180.7
[M]+	336.09271	184.3
[M]-	336.09381	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe