CID 24901756

Sheta4 compound

Structural Information

Molecular Formula

C₂₃H₂₈N₂O₃S

SMILES

CCOC(=O)C1=CC=C(C=C1)NN(C=O)C2=CC3=C(C=C2)SC(CC3(C)C)(C)C

InChI

InChI=1S/C23H28N2O3S/c1-6-28-21(27)16-7-9-17(10-8-16)24-25(15-26)18-11-12-20-19(13-18)22(2,3)14-23(4,5)29-20/h7-13,15,24H,6,14H2,1-5H3

InChIKey

DRRVORJKLCTZAO-UHFFFAOYSA-N

Compound name

ethyl 4-[2-formyl-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)hydrazinyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 412.18207 Da
Monoisotopic Mass: 5.8
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]+	413.189346	195.7
[M+Na]+	435.171288	201.3
[M-H]-	411.174794	203.4
[M+NH4]+	430.215893	211.6
[M+K]+	451.145228	198.0
[M+H-H2O]+	395.179330	187.6
[M+HCOO]-	457.180271	210.9
[M+CH3COO]-	471.195921	232.6
[M+Na-2H]-	433.156736	198.1
[M]+	412.18152142	200.6
[M]-	412.18261858	200.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.