CID 50298

69099-36-1

Structural Information

Molecular Formula

C₂₁H₂₂N₄OS

SMILES

CN(C)CCNC(=O)C1=NN(C2=C1CSC3=CC=CC=C32)C4=CC=CC=C4

InChI

InChI=1S/C21H22N4OS/c1-24(2)13-12-22-21(26)19-17-14-27-18-11-7-6-10-16(18)20(17)25(23-19)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,22,26)

InChIKey

VCUBVDQSDPYBSU-UHFFFAOYSA-N

Compound name

N-[2-(dimethylamino)ethyl]-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.15143 Da
Monoisotopic Mass: 3.3
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]+	379.158706	187.7
[M+Na]+	401.140648	194.3
[M-H]-	377.144154	194.5
[M+NH4]+	396.185253	201.2
[M+K]+	417.114588	188.9
[M+H-H2O]+	361.148690	178.5
[M+HCOO]-	423.149631	203.0
[M+CH3COO]-	437.165281	197.1
[M+Na-2H]-	399.126096	190.0
[M]+	378.15088142	190.8
[M]-	378.15197858	190.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.