PubChemLite - 2-[2-bromo-6-methoxy-4-[(z)-(5-oxo-1,3-diphenyl-pyrazol-4-ylidene)methyl]phenoxy]acetamide (C25H20BrN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)/C=C\2/C(=NN(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)Br)OCC(=O)N

InChI

InChI=1S/C25H20BrN3O4/c1-32-21-14-16(13-20(26)24(21)33-15-22(27)30)12-19-23(17-8-4-2-5-9-17)28-29(25(19)31)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H2,27,30)/b19-12-

InChIKey

HULZABRTPFNDRY-UNOMPAQXSA-N

Compound name

2-[2-bromo-6-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetamide

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]+	506.07100	212.4
[M+Na]+	528.05294	221.4
[M-H]-	504.05644	224.5
[M+NH4]+	523.09754	220.9
[M+K]+	544.02688	208.5
[M+H-H2O]+	488.06098	207.5
[M+HCOO]-	550.06192	230.1
[M+CH3COO]-	564.07757	236.7
[M+Na-2H]-	526.03839	210.9
[M]+	505.06317	231.8
[M]-	505.06427	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.07100

212.4

[M+Na]+

528.05294

221.4

[M-H]-

504.05644

224.5

[M+NH4]+

523.09754

220.9

[M+K]+

544.02688

208.5

[M+H-H2O]+

488.06098

207.5

[M+HCOO]-

550.06192

230.1

[M+CH3COO]-

564.07757

236.7

[M+Na-2H]-

526.03839

210.9

[M]+

505.06317

231.8

[M]-

505.06427

231.8

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

2-[2-bromo-6-methoxy-4-[(z)-(5-oxo-1,3-diphenyl-pyrazol-4-ylidene)methyl]phenoxy]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe