PubChemLite - 75508-34-8 (C29H20N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2C=NC3=C(C=C(C=C3)C(=O)O)N=CC4=C(C=CC5=CC=CC=C54)O)O

InChI

InChI=1S/C29H20N2O4/c32-27-13-10-18-5-1-3-7-21(18)23(27)16-30-25-12-9-20(29(34)35)15-26(25)31-17-24-22-8-4-2-6-19(22)11-14-28(24)33/h1-17,32-33H,(H,34,35)

InChIKey

AHBASTQKCCKDMQ-UHFFFAOYSA-N

Compound name

3,4-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid

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]+	461.14958	210.6
[M+Na]+	483.13152	217.9
[M-H]-	459.13502	220.8
[M+NH4]+	478.17612	218.8
[M+K]+	499.10546	211.0
[M+H-H2O]+	443.13956	198.7
[M+HCOO]-	505.14050	231.6
[M+CH3COO]-	519.15615	218.9
[M+Na-2H]-	481.11697	215.5
[M]+	460.14175	212.3
[M]-	460.14285	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14958

210.6

[M+Na]+

483.13152

217.9

[M-H]-

459.13502

220.8

[M+NH4]+

478.17612

218.8

[M+K]+

499.10546

211.0

[M+H-H2O]+

443.13956

198.7

[M+HCOO]-

505.14050

231.6

[M+CH3COO]-

519.15615

218.9

[M+Na-2H]-

481.11697

215.5

[M]+

460.14175

212.3

[M]-

460.14285

212.3

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

75508-34-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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