PubChemLite - 315245-11-5 (C24H21ClN2O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N)OCC4=CC=CC=C4Cl

InChI

InChI=1S/C24H21ClN2O4/c1-29-21-11-14(9-10-19(21)30-13-15-5-2-3-6-17(15)25)22-16(12-26)24(27)31-20-8-4-7-18(28)23(20)22/h2-3,5-6,9-11,22H,4,7-8,13,27H2,1H3

InChIKey

OMPUKSFDVMPZAH-UHFFFAOYSA-N

Compound name

2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-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]+	437.12628	208.1
[M+Na]+	459.10822	219.2
[M-H]-	435.11172	216.1
[M+NH4]+	454.15282	216.5
[M+K]+	475.08216	210.7
[M+H-H2O]+	419.11626	192.7
[M+HCOO]-	481.11720	218.5
[M+CH3COO]-	495.13285	215.5
[M+Na-2H]-	457.09367	207.3
[M]+	436.11845	205.8
[M]-	436.11955	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12628

208.1

[M+Na]+

459.10822

219.2

[M-H]-

435.11172

216.1

[M+NH4]+

454.15282

216.5

[M+K]+

475.08216

210.7

[M+H-H2O]+

419.11626

192.7

[M+HCOO]-

481.11720

218.5

[M+CH3COO]-

495.13285

215.5

[M+Na-2H]-

457.09367

207.3

[M]+

436.11845

205.8

[M]-

436.11955

205.8

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

315245-11-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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