PubChemLite - {4-[1-(4-chloro-3-fluorophenyl)-3-(2,4-dichlorophenoxy)-4-oxoazetidin-2-yl]phenoxy}acetic acid (C23H15Cl3FNO5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C(C(=O)N2C3=CC(=C(C=C3)Cl)F)OC4=C(C=C(C=C4)Cl)Cl)OCC(=O)O

InChI

InChI=1S/C23H15Cl3FNO5/c24-13-3-8-19(17(26)9-13)33-22-21(12-1-5-15(6-2-12)32-11-20(29)30)28(23(22)31)14-4-7-16(25)18(27)10-14/h1-10,21-22H,11H2,(H,29,30)

InChIKey

NWBHSTBOVBKTDU-UHFFFAOYSA-N

Compound name

2-[4-[1-(4-chloro-3-fluorophenyl)-3-(2,4-dichlorophenoxy)-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]+	510.00725	196.8
[M+Na]+	531.98919	206.5
[M-H]-	507.99269	203.6
[M+NH4]+	527.03379	197.5
[M+K]+	547.96313	202.7
[M+H-H2O]+	491.99723	182.3
[M+HCOO]-	553.99817	199.8
[M+CH3COO]-	568.01382	238.2
[M+Na-2H]-	529.97464	193.7
[M]+	508.99942	211.8
[M]-	509.00052	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.00725

196.8

[M+Na]+

531.98919

206.5

[M-H]-

507.99269

203.6

[M+NH4]+

527.03379

197.5

[M+K]+

547.96313

202.7

[M+H-H2O]+

491.99723

182.3

[M+HCOO]-

553.99817

199.8

[M+CH3COO]-

568.01382

238.2

[M+Na-2H]-

529.97464

193.7

[M]+

508.99942

211.8

[M]-

509.00052

211.8

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-(2,4-dichlorophenoxy)-4-oxoazetidin-2-yl]phenoxy}acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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