PubChemLite - N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]thiophene-2-carboxamide (C26H20ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2(C3=CC=CC=C3NC(=O)C(N2)NC(=O)C4=CC=CS4)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C26H20ClN3O2S/c27-19-11-6-10-18(16-19)26(17-8-2-1-3-9-17)20-12-4-5-13-21(20)28-25(32)23(30-26)29-24(31)22-14-7-15-33-22/h1-16,23,30H,(H,28,32)(H,29,31)

InChIKey

DCAZJOZOLXNXGT-UHFFFAOYSA-N

Compound name

N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]thiophene-2-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]+	474.10375	216.0
[M+Na]+	496.08569	222.9
[M-H]-	472.08919	225.0
[M+NH4]+	491.13029	224.7
[M+K]+	512.05963	218.0
[M+H-H2O]+	456.09373	206.4
[M+HCOO]-	518.09467	222.8
[M+CH3COO]-	532.11032	222.4
[M+Na-2H]-	494.07114	215.0
[M]+	473.09592	212.2
[M]-	473.09702	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.10375

216.0

[M+Na]+

496.08569

222.9

[M-H]-

472.08919

225.0

[M+NH4]+

491.13029

224.7

[M+K]+

512.05963

218.0

[M+H-H2O]+

456.09373

206.4

[M+HCOO]-

518.09467

222.8

[M+CH3COO]-

532.11032

222.4

[M+Na-2H]-

494.07114

215.0

[M]+

473.09592

212.2

[M]-

473.09702

212.2

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

N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]thiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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