PubChemLite - 112772-28-8 (C23H30N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(/C(=C(/C)\NOCCN2CCOCC2)/C(=N1)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C23H30N4O6/c1-15-20(17(3)25-33-13-10-26-8-11-32-12-9-26)22(21(16(2)24-15)23(28)31-4)18-6-5-7-19(14-18)27(29)30/h5-7,14,22,25H,8-13H2,1-4H3/b20-17-

InChIKey

SVJXKANLDILLRJ-JZJYNLBNSA-N

Compound name

methyl (5E)-2,6-dimethyl-5-[1-(2-morpholin-4-ylethoxyamino)ethylidene]-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate

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]+	459.22380	211.5
[M+Na]+	481.20574	212.2
[M-H]-	457.20924	217.9
[M+NH4]+	476.25034	213.8
[M+K]+	497.17968	206.0
[M+H-H2O]+	441.21378	203.9
[M+HCOO]-	503.21472	225.6
[M+CH3COO]-	517.23037	231.5
[M+Na-2H]-	479.19119	211.6
[M]+	458.21597	209.4
[M]-	458.21707	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.22380

211.5

[M+Na]+

481.20574

212.2

[M-H]-

457.20924

217.9

[M+NH4]+

476.25034

213.8

[M+K]+

497.17968

206.0

[M+H-H2O]+

441.21378

203.9

[M+HCOO]-

503.21472

225.6

[M+CH3COO]-

517.23037

231.5

[M+Na-2H]-

479.19119

211.6

[M]+

458.21597

209.4

[M]-

458.21707

209.4

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

112772-28-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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