PubChemLite - 52995-74-1 (C25H24ClN4O2)

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=C4

InChI

InChI=1S/C25H23ClN4O2/c1-3-29(4-2)25(32)18-11-8-14-30(16-18)23-24(31)27-21-13-12-19(26)15-20(21)22(28-23)17-9-6-5-7-10-17/h5-16,23H,3-4H2,1-2H3/p+1

InChIKey

ORNBRTARQDLHRW-UHFFFAOYSA-O

Compound name

1-(7-chloro-2-oxo-5-phenyl-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]+	448.16606	212.4
[M+Na]+	470.14800	219.3
[M-H]-	446.15150	219.8
[M+NH4]+	465.19260	218.1
[M+K]+	486.12194	212.0
[M+H-H2O]+	430.15604	202.6
[M+HCOO]-	492.15698	223.2
[M+CH3COO]-	506.17263	226.6
[M+Na-2H]-	468.13345	215.5
[M]+	447.15823	210.8
[M]-	447.15933	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.16606

212.4

[M+Na]+

470.14800

219.3

[M-H]-

446.15150

219.8

[M+NH4]+

465.19260

218.1

[M+K]+

486.12194

212.0

[M+H-H2O]+

430.15604

202.6

[M+HCOO]-

492.15698

223.2

[M+CH3COO]-

506.17263

226.6

[M+Na-2H]-

468.13345

215.5

[M]+

447.15823

210.8

[M]-

447.15933

210.8

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

52995-74-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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