PubChemLite - 303106-45-8 (C21H20N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=N/NC(=O)C2=C3CCC4=CC=CC=C4C3=NN2

InChI

InChI=1S/C21H20N4O4/c1-28-16-9-12(10-17(29-2)20(16)26)11-22-25-21(27)19-15-8-7-13-5-3-4-6-14(13)18(15)23-24-19/h3-6,9-11,26H,7-8H2,1-2H3,(H,23,24)(H,25,27)/b22-11+

InChIKey

JMTWGZLMRWZJQD-SSDVNMTOSA-N

Compound name

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-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]+	393.15575	189.9
[M+Na]+	415.13769	196.7
[M-H]-	391.14119	194.9
[M+NH4]+	410.18229	200.9
[M+K]+	431.11163	191.5
[M+H-H2O]+	375.14573	180.2
[M+HCOO]-	437.14667	208.5
[M+CH3COO]-	451.16232	224.5
[M+Na-2H]-	413.12314	193.4
[M]+	392.14792	191.6
[M]-	392.14902	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.15575

189.9

[M+Na]+

415.13769

196.7

[M-H]-

391.14119

194.9

[M+NH4]+

410.18229

200.9

[M+K]+

431.11163

191.5

[M+H-H2O]+

375.14573

180.2

[M+HCOO]-

437.14667

208.5

[M+CH3COO]-

451.16232

224.5

[M+Na-2H]-

413.12314

193.4

[M]+

392.14792

191.6

[M]-

392.14902

191.6

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

303106-45-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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