PubChemLite - 52995-75-2 (C25H23Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1=C[N+](=CC=C1)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4Cl

InChI

InChI=1S/C25H22Cl2N4O2/c1-3-30(4-2)25(33)16-8-7-13-31(15-16)23-24(32)28-21-12-11-17(26)14-19(21)22(29-23)18-9-5-6-10-20(18)27/h5-15,23H,3-4H2,1-2H3/p+1

InChIKey

OEVRHVRZOJVMOM-UHFFFAOYSA-O

Compound name

1-[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-N,N-diethylpyridin-1-ium-3-carboxamide

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]+	482.12708	215.8
[M+Na]+	504.10902	224.4
[M-H]-	480.11252	222.4
[M+NH4]+	499.15362	221.1
[M+K]+	520.08296	216.8
[M+H-H2O]+	464.11706	205.9
[M+HCOO]-	526.11800	222.0
[M+CH3COO]-	540.13365	231.2
[M+Na-2H]-	502.09447	217.7
[M]+	481.11925	216.0
[M]-	481.12035	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.12708

215.8

[M+Na]+

504.10902

224.4

[M-H]-

480.11252

222.4

[M+NH4]+

499.15362

221.1

[M+K]+

520.08296

216.8

[M+H-H2O]+

464.11706

205.9

[M+HCOO]-

526.11800

222.0

[M+CH3COO]-

540.13365

231.2

[M+Na-2H]-

502.09447

217.7

[M]+

481.11925

216.0

[M]-

481.12035

216.0

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

52995-75-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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