CID 170455707

1-ethyl-7-fluoro-5-oxo-8-piperazin-1-yl-4,1-benzoxazepine-3-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₈FN₃O₄

SMILES

CCN1C=C(OC(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O

InChI

InChI=1S/C16H18FN3O4/c1-2-19-9-14(15(21)22)24-16(23)10-7-11(17)13(8-12(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,21,22)

InChIKey

RXNLMYZAYKOWPB-UHFFFAOYSA-N

Compound name

1-ethyl-7-fluoro-5-oxo-8-piperazin-1-yl-4,1-benzoxazepine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.12814 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]+	336.135416	175.0
[M+Na]+	358.117358	180.9
[M-H]-	334.120864	176.4
[M+NH4]+	353.161963	182.4
[M+K]+	374.091298	181.7
[M+H-H2O]+	318.125400	164.4
[M+HCOO]-	380.126341	183.9
[M+CH3COO]-	394.141991	207.5
[M+Na-2H]-	356.102806	175.5
[M]+	335.12759142	168.3
[M]-	335.12868858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.