PubChemLite - 304867-97-8 (C21H19N5O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N)CN4C=C(C=N4)[N+](=O)[O-]

InChI

InChI=1S/C21H19N5O5/c1-30-17-6-5-12(7-13(17)10-25-11-14(9-24-25)26(28)29)19-15(8-22)21(23)31-18-4-2-3-16(27)20(18)19/h5-7,9,11,19H,2-4,10,23H2,1H3

InChIKey

MOUIBJBYHBPEQG-UHFFFAOYSA-N

Compound name

2-amino-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

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]+	422.14588	203.1
[M+Na]+	444.12782	210.5
[M-H]-	420.13132	208.3
[M+NH4]+	439.17242	208.5
[M+K]+	460.10176	200.5
[M+H-H2O]+	404.13586	189.7
[M+HCOO]-	466.13680	216.6
[M+CH3COO]-	480.15245	232.0
[M+Na-2H]-	442.11327	203.8
[M]+	421.13805	195.8
[M]-	421.13915	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.14588

203.1

[M+Na]+

444.12782

210.5

[M-H]-

420.13132

208.3

[M+NH4]+

439.17242

208.5

[M+K]+

460.10176

200.5

[M+H-H2O]+

404.13586

189.7

[M+HCOO]-

466.13680

216.6

[M+CH3COO]-

480.15245

232.0

[M+Na-2H]-

442.11327

203.8

[M]+

421.13805

195.8

[M]-

421.13915

195.8

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

304867-97-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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