CID 496730

Nsc697771

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₃

SMILES

COCN1C2=C(C=CC(=C2)Cl)C(=O)N3CCCC3C1=O

InChI

InChI=1S/C14H15ClN2O3/c1-20-8-17-12-7-9(15)4-5-10(12)13(18)16-6-2-3-11(16)14(17)19/h4-5,7,11H,2-3,6,8H2,1H3

InChIKey

HRYFXBWLZHOJHZ-UHFFFAOYSA-N

Compound name

3-chloro-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.07712 Da
Monoisotopic Mass: 1.6
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]+	295.084396	162.9
[M+Na]+	317.066338	173.0
[M-H]-	293.069844	167.0
[M+NH4]+	312.110943	180.1
[M+K]+	333.040278	171.5
[M+H-H2O]+	277.074380	155.9
[M+HCOO]-	339.075321	175.6
[M+CH3COO]-	353.090971	174.3
[M+Na-2H]-	315.051786	164.9
[M]+	294.07657142	163.1
[M]-	294.07766858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.