PubChemLite - Brn 0633454 (C26H26ClN5O)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CCN(CC2)/C=C/3\C(=O)N4C(=N3)CN=C(C5=C4C=CC(=C5)Cl)C6=CC=CC=C6

InChI

InChI=1S/C26H26ClN5O/c27-20-8-9-23-21(14-20)25(19-4-2-1-3-5-19)28-15-24-29-22(26(33)32(23)24)17-31-12-10-30(11-13-31)16-18-6-7-18/h1-5,8-9,14,17-18H,6-7,10-13,15-16H2/b22-17+

InChIKey

JTQHLLFLHQKKJN-OQKWZONESA-N

Compound name

(2E)-8-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one

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]+	460.18988	221.4
[M+Na]+	482.17182	230.5
[M-H]-	458.17532	228.3
[M+NH4]+	477.21642	222.7
[M+K]+	498.14576	223.1
[M+H-H2O]+	442.17986	206.9
[M+HCOO]-	504.18080	227.3
[M+CH3COO]-	518.19645	226.2
[M+Na-2H]-	480.15727	217.4
[M]+	459.18205	218.4
[M]-	459.18315	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18988

221.4

[M+Na]+

482.17182

230.5

[M-H]-

458.17532

228.3

[M+NH4]+

477.21642

222.7

[M+K]+

498.14576

223.1

[M+H-H2O]+

442.17986

206.9

[M+HCOO]-

504.18080

227.3

[M+CH3COO]-

518.19645

226.2

[M+Na-2H]-

480.15727

217.4

[M]+

459.18205

218.4

[M]-

459.18315

218.4

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

Brn 0633454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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