PubChemLite - 328968-36-1 (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	204.9
[M+Na]+	468.11660	218.8
[M+NH4]+	463.16120	208.8
[M+K]+	484.09054	220.1
[M-H]-	444.12010	211.6
[M+Na-2H]-	466.10205	210.1
[M]+	445.12683	208.4
[M]-	445.12793	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.13466

204.9

[M+Na]+

468.11660

218.8

[M+NH4]+

463.16120

208.8

[M+K]+

484.09054

220.1

[M-H]-

444.12010

211.6

[M+Na-2H]-

466.10205

210.1

[M]+

445.12683

208.4

[M]-

445.12793

208.4

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

328968-36-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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