PubChemLite - 510761-27-0 (C22H19N5O2)

Structural Information

Molecular Formula

SMILES

C=CCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H19N5O2/c1-2-11-27-19(23)16(21(28)24-14-15-8-4-3-5-9-15)13-17-20(27)25-18-10-6-7-12-26(18)22(17)29/h2-10,12-13,23H,1,11,14H2,(H,24,28)

InChIKey

XYMHBQLWNDHATA-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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]+	386.16115	193.1
[M+Na]+	408.14309	203.0
[M-H]-	384.14659	198.1
[M+NH4]+	403.18769	201.8
[M+K]+	424.11703	194.5
[M+H-H2O]+	368.15113	181.2
[M+HCOO]-	430.15207	213.1
[M+CH3COO]-	444.16772	202.2
[M+Na-2H]-	406.12854	200.6
[M]+	385.15332	194.9
[M]-	385.15442	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.16115

193.1

[M+Na]+

408.14309

203.0

[M-H]-

384.14659

198.1

[M+NH4]+

403.18769

201.8

[M+K]+

424.11703

194.5

[M+H-H2O]+

368.15113

181.2

[M+HCOO]-

430.15207

213.1

[M+CH3COO]-

444.16772

202.2

[M+Na-2H]-

406.12854

200.6

[M]+

385.15332

194.9

[M]-

385.15442

194.9

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

510761-27-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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