PubChemLite - 4-[4-[[5-(4,5-dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl]benzoic acid (C24H19N3O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C

InChI

InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)/b19-12-

InChIKey

HEKJYZZSCQBJGB-UNOMPAQXSA-N

Compound name

4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]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]+	446.13466	206.3
[M+Na]+	468.11660	213.3
[M-H]-	444.12010	218.0
[M+NH4]+	463.16120	213.0
[M+K]+	484.09054	204.8
[M+H-H2O]+	428.12464	201.5
[M+HCOO]-	490.12558	225.6
[M+CH3COO]-	504.14123	224.5
[M+Na-2H]-	466.10205	203.9
[M]+	445.12683	207.7
[M]-	445.12793	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.13466

206.3

[M+Na]+

468.11660

213.3

[M-H]-

444.12010

218.0

[M+NH4]+

463.16120

213.0

[M+K]+

484.09054

204.8

[M+H-H2O]+

428.12464

201.5

[M+HCOO]-

490.12558

225.6

[M+CH3COO]-

504.14123

224.5

[M+Na-2H]-

466.10205

203.9

[M]+

445.12683

207.7

[M]-

445.12793

207.7

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

4-[4-[[5-(4,5-dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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