PubChemLite - 84044-29-1 (C25H23ClN4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NNC2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4

InChI

InChI=1S/C25H23ClN4O5/c1-33-19-11-15(12-20(34-2)22(19)35-3)24(31)30-29-23-25(32)27-18-10-9-16(26)13-17(18)21(28-23)14-7-5-4-6-8-14/h4-13,23,29H,1-3H3,(H,27,32)(H,30,31)

InChIKey

RDLIIDSWDKDFIZ-UHFFFAOYSA-N

Compound name

N'-(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3,4,5-trimethoxybenzohydrazide

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]+	495.14298	219.2
[M+Na]+	517.12492	226.4
[M-H]-	493.12842	227.3
[M+NH4]+	512.16952	224.1
[M+K]+	533.09886	227.1
[M+H-H2O]+	477.13296	207.9
[M+HCOO]-	539.13390	232.7
[M+CH3COO]-	553.14955	241.8
[M+Na-2H]-	515.11037	220.4
[M]+	494.13515	221.5
[M]-	494.13625	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14298

219.2

[M+Na]+

517.12492

226.4

[M-H]-

493.12842

227.3

[M+NH4]+

512.16952

224.1

[M+K]+

533.09886

227.1

[M+H-H2O]+

477.13296

207.9

[M+HCOO]-

539.13390

232.7

[M+CH3COO]-

553.14955

241.8

[M+Na-2H]-

515.11037

220.4

[M]+

494.13515

221.5

[M]-

494.13625

221.5

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

84044-29-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe