CID 496525

Nsc692778

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

C1CC2C(=O)NC3=C(C=CC(=C3)N)C(=O)N2C1

InChI

InChI=1S/C12H13N3O2/c13-7-3-4-8-9(6-7)14-11(16)10-2-1-5-15(10)12(8)17/h3-4,6,10H,1-2,5,13H2,(H,14,16)

InChIKey

RAXSZUBJYAGQTM-UHFFFAOYSA-N

Compound name

3-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.10077 Da
Monoisotopic Mass: 0.2
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]+	232.108046	150.2
[M+Na]+	254.089988	157.7
[M-H]-	230.093494	152.9
[M+NH4]+	249.134593	167.4
[M+K]+	270.063928	156.7
[M+H-H2O]+	214.098030	143.3
[M+HCOO]-	276.098971	166.5
[M+CH3COO]-	290.114621	161.1
[M+Na-2H]-	252.075436	153.3
[M]+	231.10022142	143.1
[M]-	231.10131858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.