PubChemLite - {4-[1-(4-chloro-3-fluorophenyl)-3-(4-nitrophenoxy)-4-oxoazetidin-2-yl]phenoxy}acetic acid (C23H16ClFN2O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C(C(=O)N2C3=CC(=C(C=C3)Cl)F)OC4=CC=C(C=C4)[N+](=O)[O-])OCC(=O)O

InChI

InChI=1S/C23H16ClFN2O7/c24-18-10-5-15(11-19(18)25)26-21(13-1-6-16(7-2-13)33-12-20(28)29)22(23(26)30)34-17-8-3-14(4-9-17)27(31)32/h1-11,21-22H,12H2,(H,28,29)

InChIKey

VUFSITMLPSBWNX-UHFFFAOYSA-N

Compound name

2-[4-[1-(4-chloro-3-fluorophenyl)-3-(4-nitrophenoxy)-4-oxoazetidin-2-yl]phenoxy]acetic 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]+	487.07030	204.0
[M+Na]+	509.05224	208.2
[M-H]-	485.05574	211.8
[M+NH4]+	504.09684	202.0
[M+K]+	525.02618	203.0
[M+H-H2O]+	469.06028	190.4
[M+HCOO]-	531.06122	216.6
[M+CH3COO]-	545.07687	231.0
[M+Na-2H]-	507.03769	203.9
[M]+	486.06247	214.6
[M]-	486.06357	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.07030

204.0

[M+Na]+

509.05224

208.2

[M-H]-

485.05574

211.8

[M+NH4]+

504.09684

202.0

[M+K]+

525.02618

203.0

[M+H-H2O]+

469.06028

190.4

[M+HCOO]-

531.06122

216.6

[M+CH3COO]-

545.07687

231.0

[M+Na-2H]-

507.03769

203.9

[M]+

486.06247

214.6

[M]-

486.06357

214.6

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

{4-[1-(4-chloro-3-fluorophenyl)-3-(4-nitrophenoxy)-4-oxoazetidin-2-yl]phenoxy}acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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