Nsc706204 (C25H25N3O3)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=C(C=C2)OC)/C3=C(C1)C(C(=C(O3)N)C#N)C4=CC=C(C=C4)OC

InChI

InChI=1S/C25H25N3O3/c1-28-14-18(12-16-4-8-19(29-2)9-5-16)24-22(15-28)23(21(13-26)25(27)31-24)17-6-10-20(30-3)11-7-17/h4-12,23H,14-15,27H2,1-3H3/b18-12+

InChIKey

FHJARLMXPKCCEJ-LDADJPATSA-N

Compound name

(8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-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]+	416.196876	206.3
[M+Na]+	438.178818	215.8
[M-H]-	414.182324	212.7
[M+NH4]+	433.223423	213.2
[M+K]+	454.152758	207.8
[M+H-H2O]+	398.186860	189.0
[M+HCOO]-	460.187801	218.8
[M+CH3COO]-	474.203451	212.9
[M+Na-2H]-	436.164266	205.2
[M]+	415.18905142	200.7
[M]-	415.19014858	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.196876

206.3

[M+Na]+

438.178818

215.8

[M-H]-

414.182324

212.7

[M+NH4]+

433.223423

213.2

[M+K]+

454.152758

207.8

[M+H-H2O]+

398.186860

189.0

[M+HCOO]-

460.187801

218.8

[M+CH3COO]-

474.203451

212.9

[M+Na-2H]-

436.164266

205.2

[M]+

415.18905142

200.7

[M]-

415.19014858

200.7

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

Nsc706204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe