Brn 4593903 (C23H25N5O2)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=C(CC2CN1CCN=CC4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5N3

InChI

InChI=1S/C23H25N5O2/c29-28(30)18-7-5-17(6-8-18)14-24-9-10-26-11-12-27-16-23-21(13-19(27)15-26)20-3-1-2-4-22(20)25-23/h1-8,14,19,25H,9-13,15-16H2

InChIKey

OLIBTBRNYJJDFQ-UHFFFAOYSA-N

Compound name

1-(4-nitrophenyl)-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]methanimine

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]+	404.208116	192.2
[M+Na]+	426.190058	195.5
[M-H]-	402.193564	196.2
[M+NH4]+	421.234663	201.5
[M+K]+	442.163998	183.9
[M+H-H2O]+	386.198100	184.4
[M+HCOO]-	448.199041	206.7
[M+CH3COO]-	462.214691	220.9
[M+Na-2H]-	424.175506	198.5
[M]+	403.20029142	186.8
[M]-	403.20138858	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.208116

192.2

[M+Na]+

426.190058

195.5

[M-H]-

402.193564

196.2

[M+NH4]+

421.234663

201.5

[M+K]+

442.163998

183.9

[M+H-H2O]+

386.198100

184.4

[M+HCOO]-

448.199041

206.7

[M+CH3COO]-

462.214691

220.9

[M+Na-2H]-

424.175506

198.5

[M]+

403.20029142

186.8

[M]-

403.20138858

186.8

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

Brn 4593903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe