PubChemLite - 4-{[(alpha-acetyl, alpha-carbetoxy)methylene]hydrazine}benzoic acid-[(4-fluorophenyl)methylene]hydrazide (C20H19FN4O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C(=C(\C)/O)/N=NC1=CC=C(C=C1)C(=O)N/N=C\C2=CC=C(C=C2)F

InChI

InChI=1S/C20H19FN4O4/c1-3-29-20(28)18(13(2)26)24-23-17-10-6-15(7-11-17)19(27)25-22-12-14-4-8-16(21)9-5-14/h4-12,26H,3H2,1-2H3,(H,25,27)/b18-13-,22-12-,24-23?

InChIKey

FSEMHQRHTOBUBX-WWSXEXOESA-N

Compound name

ethyl (Z)-2-[[4-[[(Z)-(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]diazenyl]-3-hydroxybut-2-enoate

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]+	399.14632	193.6
[M+Na]+	421.12826	196.8
[M-H]-	397.13176	201.0
[M+NH4]+	416.17286	203.9
[M+K]+	437.10220	195.0
[M+H-H2O]+	381.13630	182.2
[M+HCOO]-	443.13724	219.6
[M+CH3COO]-	457.15289	235.0
[M+Na-2H]-	419.11371	194.4
[M]+	398.13849	194.5
[M]-	398.13959	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.14632

193.6

[M+Na]+

421.12826

196.8

[M-H]-

397.13176

201.0

[M+NH4]+

416.17286

203.9

[M+K]+

437.10220

195.0

[M+H-H2O]+

381.13630

182.2

[M+HCOO]-

443.13724

219.6

[M+CH3COO]-

457.15289

235.0

[M+Na-2H]-

419.11371

194.4

[M]+

398.13849

194.5

[M]-

398.13959

194.5

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

4-{[(alpha-acetyl, alpha-carbetoxy)methylene]hydrazine}benzoic acid-[(4-fluorophenyl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe