CID 71231

Sarmazenil

Structural Information

Molecular Formula

C₁₅H₁₄ClN₃O₃

SMILES

CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3Cl)C

InChI

InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3

InChIKey

WSDBAFQWNWJTNG-UHFFFAOYSA-N

Compound name

ethyl 7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 14
References: 319
Patents: 319.07236 Da
Monoisotopic Mass: 1.5
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]+	320.079636	168.7
[M+Na]+	342.061578	180.2
[M-H]-	318.065084	172.3
[M+NH4]+	337.106183	183.8
[M+K]+	358.035518	178.9
[M+H-H2O]+	302.069620	160.4
[M+HCOO]-	364.070561	181.6
[M+CH3COO]-	378.086211	180.0
[M+Na-2H]-	340.047026	171.0
[M]+	319.07181142	171.9
[M]-	319.07290858	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe