CID 3071259

87566-80-1

Structural Information

Molecular Formula

C₁₈H₂₁N₃OS

SMILES

CN1CCN2C(C1)CN=C(C3=C2C=C(C=C3)OC)C4=CC=CS4

InChI

InChI=1S/C18H21N3OS/c1-20-7-8-21-13(12-20)11-19-18(17-4-3-9-23-17)15-6-5-14(22-2)10-16(15)21/h3-6,9-10,13H,7-8,11-12H2,1-2H3

InChIKey

SFQDCUZFKUPZFC-UHFFFAOYSA-N

Compound name

10-methoxy-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.14053 Da
Monoisotopic Mass: 3.0
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]+	328.147806	178.4
[M+Na]+	350.129748	185.9
[M-H]-	326.133254	184.0
[M+NH4]+	345.174353	192.2
[M+K]+	366.103688	183.9
[M+H-H2O]+	310.137790	169.7
[M+HCOO]-	372.138731	188.9
[M+CH3COO]-	386.154381	187.7
[M+Na-2H]-	348.115196	178.2
[M]+	327.13998142	176.8
[M]-	327.14107858	176.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.