5-(2,4-difluorophenyl)-8-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid (C21H18F3N3O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C(=O)O3)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C21H18F3N3O4/c1-11-9-26(5-4-25-11)17-8-18-19(7-15(17)24)31-21(30)13(20(28)29)10-27(18)16-3-2-12(22)6-14(16)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,28,29)

InChIKey

XCOHUXYRIWCPAA-UHFFFAOYSA-N

Compound name

5-(2,4-difluorophenyl)-8-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid

Related CIDs

2D Structure

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]+	434.132216	199.6
[M+Na]+	456.114158	207.4
[M-H]-	432.117664	202.2
[M+NH4]+	451.158763	203.3
[M+K]+	472.088098	206.5
[M+H-H2O]+	416.122200	186.4
[M+HCOO]-	478.123141	205.9
[M+CH3COO]-	492.138791	205.8
[M+Na-2H]-	454.099606	196.5
[M]+	433.12439142	191.5
[M]-	433.12548858	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.132216

199.6

[M+Na]+

456.114158

207.4

[M-H]-

432.117664

202.2

[M+NH4]+

451.158763

203.3

[M+K]+

472.088098

206.5

[M+H-H2O]+

416.122200

186.4

[M+HCOO]-

478.123141

205.9

[M+CH3COO]-

492.138791

205.8

[M+Na-2H]-

454.099606

196.5

[M]+

433.12439142

191.5

[M]-

433.12548858

191.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-(2,4-difluorophenyl)-8-fluoro-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe