CID 3055960

9-chloro-1,2,3,4-tetrahydropyrrolo(1,2,3-ef)(1,5)benzodiazepin-6(7h)-one

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O

SMILES

C1CNC2=CC(=CC3=C2N(C1)C(=O)C3)Cl

InChI

InChI=1S/C11H11ClN2O/c12-8-4-7-5-10(15)14-3-1-2-13-9(6-8)11(7)14/h4,6,13H,1-3,5H2

InChIKey

BWIXNZWYPMSUBZ-UHFFFAOYSA-N

Compound name

6-chloro-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.05598 Da
Monoisotopic Mass: 1.7
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]+	223.063256	146.5
[M+Na]+	245.045198	155.8
[M-H]-	221.048704	148.4
[M+NH4]+	240.089803	165.8
[M+K]+	261.019138	153.2
[M+H-H2O]+	205.053240	140.0
[M+HCOO]-	267.054181	158.3
[M+CH3COO]-	281.069831	158.1
[M+Na-2H]-	243.030646	151.0
[M]+	222.05543142	143.0
[M]-	222.05652858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe