PubChemLite - Nsc669020 (C22H16N6O)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1/C=N/NC2=NC3=C(C4=CC=CC=C4C5=C3C=CC=N5)N=N2

InChI

InChI=1S/C22H16N6O/c1-29-18-11-5-2-7-14(18)13-24-27-22-25-20-17-10-6-12-23-19(17)15-8-3-4-9-16(15)21(20)26-28-22/h2-13H,1H3,(H,25,27,28)/b24-13+

InChIKey

ZABCSDGWSVEAJI-ZMOGYAJESA-N

Compound name

N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaen-5-amine

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]+	381.14583	189.9
[M+Na]+	403.12777	200.1
[M-H]-	379.13127	195.3
[M+NH4]+	398.17237	198.6
[M+K]+	419.10171	191.7
[M+H-H2O]+	363.13581	176.1
[M+HCOO]-	425.13675	209.7
[M+CH3COO]-	439.15240	199.0
[M+Na-2H]-	401.11322	202.8
[M]+	380.13800	193.1
[M]-	380.13910	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.14583

189.9

[M+Na]+

403.12777

200.1

[M-H]-

379.13127

195.3

[M+NH4]+

398.17237

198.6

[M+K]+

419.10171

191.7

[M+H-H2O]+

363.13581

176.1

[M+HCOO]-

425.13675

209.7

[M+CH3COO]-

439.15240

199.0

[M+Na-2H]-

401.11322

202.8

[M]+

380.13800

193.1

[M]-

380.13910

193.1

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

Nsc669020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe