PubChemLite - Ethyl 4-[[1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carbonyl]amino]benzoate (C25H19Cl2N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C25H19Cl2N3O5/c1-2-35-25(34)15-3-9-18(10-4-15)28-22(31)21-23(32)29(19-11-5-16(26)6-12-19)30(24(21)33)20-13-7-17(27)8-14-20/h3-14,32H,2H2,1H3,(H,28,31)

InChIKey

PPAASSZVDUXJBA-UHFFFAOYSA-N

Compound name

ethyl 4-[[1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxopyrazole-4-carbonyl]amino]benzoate

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]+	512.07748	216.0
[M+Na]+	534.05942	225.1
[M-H]-	510.06292	225.6
[M+NH4]+	529.10402	221.7
[M+K]+	550.03336	218.2
[M+H-H2O]+	494.06746	205.7
[M+HCOO]-	556.06840	226.4
[M+CH3COO]-	570.08405	239.1
[M+Na-2H]-	532.04487	212.7
[M]+	511.06965	223.2
[M]-	511.07075	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.07748

216.0

[M+Na]+

534.05942

225.1

[M-H]-

510.06292

225.6

[M+NH4]+

529.10402

221.7

[M+K]+

550.03336

218.2

[M+H-H2O]+

494.06746

205.7

[M+HCOO]-

556.06840

226.4

[M+CH3COO]-

570.08405

239.1

[M+Na-2H]-

532.04487

212.7

[M]+

511.06965

223.2

[M]-

511.07075

223.2

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

Ethyl 4-[[1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carbonyl]amino]benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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