PubChemLite - 59469-46-4 (C24H23ClFN3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3F)(C(=O)OCC)NC(=O)C

InChI

InChI=1S/C24H23ClFN3O5/c1-4-33-22(31)24(29-14(3)30,23(32)34-5-2)20-13-27-21(16-8-6-7-9-18(16)26)17-12-15(25)10-11-19(17)28-20/h6-12H,4-5,13H2,1-3H3,(H,29,30)

InChIKey

NRODONZEGLCFSB-UHFFFAOYSA-N

Compound name

diethyl 2-acetamido-2-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]propanedioate

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]+	488.13828	208.4
[M+Na]+	510.12022	215.1
[M-H]-	486.12372	213.5
[M+NH4]+	505.16482	214.6
[M+K]+	526.09416	216.6
[M+H-H2O]+	470.12826	198.2
[M+HCOO]-	532.12920	219.3
[M+CH3COO]-	546.14485	238.0
[M+Na-2H]-	508.10567	209.8
[M]+	487.13045	212.3
[M]-	487.13155	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13828

208.4

[M+Na]+

510.12022

215.1

[M-H]-

486.12372

213.5

[M+NH4]+

505.16482

214.6

[M+K]+

526.09416

216.6

[M+H-H2O]+

470.12826

198.2

[M+HCOO]-

532.12920

219.3

[M+CH3COO]-

546.14485

238.0

[M+Na-2H]-

508.10567

209.8

[M]+

487.13045

212.3

[M]-

487.13155

212.3

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

59469-46-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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