CID 4336830

Sc 19220

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃O₃

SMILES

CC(=O)NNC(=O)N1CC2=CC=CC=C2OC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)

InChIKey

KNURFLJTOUGOOQ-UHFFFAOYSA-N

Compound name

N'-acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 119
References: 31
Patents: 331.07236 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]+	332.07964	172.6
[M+Na]+	354.06158	180.6
[M-H]-	330.06508	178.7
[M+NH4]+	349.10618	186.0
[M+K]+	370.03552	182.0
[M+H-H2O]+	314.06962	165.7
[M+HCOO]-	376.07056	187.5
[M+CH3COO]-	390.08621	183.2
[M+Na-2H]-	352.04703	179.1
[M]+	331.07181	172.8
[M]-	331.07291	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe