PubChemLite - 278779-30-9 (C28H22Cl3NO4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)/C=C/C4=CC(=CC=C4)C(=O)O)Cl

InChI

InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+

InChIKey

BYTNEISLBIENSA-MDZDMXLPSA-N

Compound name

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic 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]+	542.06874	226.2
[M+Na]+	564.05068	235.3
[M-H]-	540.05418	235.6
[M+NH4]+	559.09528	231.6
[M+K]+	580.02462	228.0
[M+H-H2O]+	524.05872	216.9
[M+HCOO]-	586.05966	229.3
[M+CH3COO]-	600.07531	233.3
[M+Na-2H]-	562.03613	219.7
[M]+	541.06091	235.1
[M]-	541.06201	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.06874

226.2

[M+Na]+

564.05068

235.3

[M-H]-

540.05418

235.6

[M+NH4]+

559.09528

231.6

[M+K]+

580.02462

228.0

[M+H-H2O]+

524.05872

216.9

[M+HCOO]-

586.05966

229.3

[M+CH3COO]-

600.07531

233.3

[M+Na-2H]-

562.03613

219.7

[M]+

541.06091

235.1

[M]-

541.06201

235.1

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

278779-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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