PubChemLite - 114439-81-5 (C31H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2N(C(=O)C3=CC=CC=C3O2)C(=O)C4=CC=C(C=C4)N=CC5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C31H26N2O5/c1-20-8-11-23(12-9-20)31-33(30(35)25-6-4-5-7-26(25)38-31)29(34)22-13-15-24(16-14-22)32-19-21-10-17-27(36-2)28(18-21)37-3/h4-19,31H,1-3H3

InChIKey

GQQPTHILJFHBRJ-UHFFFAOYSA-N

Compound name

3-[4-[(3,4-dimethoxyphenyl)methylideneamino]benzoyl]-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one

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]+	507.19145	228.4
[M+Na]+	529.17339	234.5
[M-H]-	505.17689	241.8
[M+NH4]+	524.21799	232.2
[M+K]+	545.14733	230.4
[M+H-H2O]+	489.18143	213.8
[M+HCOO]-	551.18237	245.8
[M+CH3COO]-	565.19802	235.7
[M+Na-2H]-	527.15884	228.2
[M]+	506.18362	231.8
[M]-	506.18472	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.19145

228.4

[M+Na]+

529.17339

234.5

[M-H]-

505.17689

241.8

[M+NH4]+

524.21799

232.2

[M+K]+

545.14733

230.4

[M+H-H2O]+

489.18143

213.8

[M+HCOO]-

551.18237

245.8

[M+CH3COO]-

565.19802

235.7

[M+Na-2H]-

527.15884

228.2

[M]+

506.18362

231.8

[M]-

506.18472

231.8

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

114439-81-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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