PubChemLite - 149990-85-2 (C31H24ClN2O5P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)P(=CC(=O)C(=O)NNC(=O)C(=O)/C=C(/C2=CC=C(C=C2)Cl)\O)(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C31H24ClN2O5P/c32-23-18-16-22(17-19-23)27(35)20-28(36)30(38)33-34-31(39)29(37)21-40(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-21,35H,(H,33,38)(H,34,39)/b27-20-

InChIKey

ZCUKRGOAHRHPJQ-OOAXWGSJSA-N

Compound name

(Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-N'-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoyl]but-3-enehydrazide

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]+	571.11843	230.7
[M+Na]+	593.10037	230.4
[M-H]-	569.10387	239.1
[M+NH4]+	588.14497	232.1
[M+K]+	609.07431	224.7
[M+H-H2O]+	553.10841	217.6
[M+HCOO]-	615.10935	247.9
[M+CH3COO]-	629.12500	250.9
[M+Na-2H]-	591.08582	226.8
[M]+	570.11060	229.5
[M]-	570.11170	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.11843

230.7

[M+Na]+

593.10037

230.4

[M-H]-

569.10387

239.1

[M+NH4]+

588.14497

232.1

[M+K]+

609.07431

224.7

[M+H-H2O]+

553.10841

217.6

[M+HCOO]-

615.10935

247.9

[M+CH3COO]-

629.12500

250.9

[M+Na-2H]-

591.08582

226.8

[M]+

570.11060

229.5

[M]-

570.11170

229.5

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

149990-85-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe