CID 3045938

Brn 1037791

Structural Information

Molecular Formula

C₁₈H₂₂N₄OS

SMILES

C1CN(CCN1CCCO)C2=NC3=CC=CC=C3NC4=CSC=C42

InChI

InChI=1S/C18H22N4OS/c23-11-3-6-21-7-9-22(10-8-21)18-14-12-24-13-17(14)19-15-4-1-2-5-16(15)20-18/h1-2,4-5,12-13,19,23H,3,6-11H2

InChIKey

WTBGOGYUCIDREC-UHFFFAOYSA-N

Compound name

3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 342.15143 Da
Monoisotopic Mass: 1.8
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]+	343.15871	181.0
[M+Na]+	365.14065	191.3
[M+NH4]+	360.18525	187.9
[M+K]+	381.11459	185.1
[M-H]-	341.14415	182.9
[M+Na-2H]-	363.12610	184.7
[M]+	342.15088	183.4
[M]-	342.15198	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe