CID 146635

1,2,3,10,11,11a-hexahydro-8-chloro-11-methoxy-5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₂

SMILES

COC1C2CCCN2C(=O)C3=C(N1)C=C(C=C3)Cl

InChI

InChI=1S/C13H15ClN2O2/c1-18-12-11-3-2-6-16(11)13(17)9-5-4-8(14)7-10(9)15-12/h4-5,7,11-12,15H,2-3,6H2,1H3

InChIKey

RGPFLLYVFOXPJK-UHFFFAOYSA-N

Compound name

3-chloro-6-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.0822 Da
Monoisotopic Mass: 2.3
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]+	267.089476	157.1
[M+Na]+	289.071418	166.2
[M-H]-	265.074924	159.7
[M+NH4]+	284.116023	174.6
[M+K]+	305.045358	164.0
[M+H-H2O]+	249.079460	150.3
[M+HCOO]-	311.080401	168.3
[M+CH3COO]-	325.096051	168.0
[M+Na-2H]-	287.056866	159.7
[M]+	266.08165142	154.2
[M]-	266.08274858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.