PubChemLite - 4-(2-((1-naphthylamino)(oxo)acetyl)carbohydrazonoyl)phenyl 4-ethoxybenzoate (C28H23N3O5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C28H23N3O5/c1-2-35-22-16-12-21(13-17-22)28(34)36-23-14-10-19(11-15-23)18-29-31-27(33)26(32)30-25-9-5-7-20-6-3-4-8-24(20)25/h3-18H,2H2,1H3,(H,30,32)(H,31,33)/b29-18+

InChIKey

QUELWXUWPDNGDA-RDRPBHBLSA-N

Compound name

[4-[(E)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

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]+	482.17104	214.5
[M+Na]+	504.15298	217.1
[M-H]-	480.15648	225.1
[M+NH4]+	499.19758	221.1
[M+K]+	520.12692	213.6
[M+H-H2O]+	464.16102	202.1
[M+HCOO]-	526.16196	237.7
[M+CH3COO]-	540.17761	245.6
[M+Na-2H]-	502.13843	217.6
[M]+	481.16321	216.8
[M]-	481.16431	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17104

214.5

[M+Na]+

504.15298

217.1

[M-H]-

480.15648

225.1

[M+NH4]+

499.19758

221.1

[M+K]+

520.12692

213.6

[M+H-H2O]+

464.16102

202.1

[M+HCOO]-

526.16196

237.7

[M+CH3COO]-

540.17761

245.6

[M+Na-2H]-

502.13843

217.6

[M]+

481.16321

216.8

[M]-

481.16431

216.8

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

4-(2-((1-naphthylamino)(oxo)acetyl)carbohydrazonoyl)phenyl 4-ethoxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe