CID 3071622

Brn 5450921

Structural Information

Molecular Formula

C₁₈H₁₇N₃O₃

SMILES

COC1=C(C=CC(=C1)C2C3=C(CNC3=O)NC4=CC=CC=C4N2)O

InChI

InChI=1S/C18H17N3O3/c1-24-15-8-10(6-7-14(15)22)17-16-13(9-19-18(16)23)20-11-4-2-3-5-12(11)21-17/h2-8,17,20-22H,9H2,1H3,(H,19,23)

InChIKey

ZSQUQKIAICXSRA-UHFFFAOYSA-N

Compound name

4-(4-hydroxy-3-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.12698 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]+	324.134256	177.9
[M+Na]+	346.116198	185.4
[M-H]-	322.119704	179.6
[M+NH4]+	341.160803	188.8
[M+K]+	362.090138	181.9
[M+H-H2O]+	306.124240	169.6
[M+HCOO]-	368.125181	189.1
[M+CH3COO]-	382.140831	186.0
[M+Na-2H]-	344.101646	179.4
[M]+	323.12643142	171.3
[M]-	323.12752858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.