PubChemLite - Einecs 255-965-2 (C29H20N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2C=NC3=C(C=C4C(=C3)NC(=O)N4)N=CC5=C(C=CC6=CC=CC=C65)O)O

InChI

InChI=1S/C29H20N4O3/c34-27-11-9-17-5-1-3-7-19(17)21(27)15-30-23-13-25-26(33-29(36)32-25)14-24(23)31-16-22-20-8-4-2-6-18(20)10-12-28(22)35/h1-16,34-35H,(H2,32,33,36)

InChIKey

ABPZIVDVBYQVBG-UHFFFAOYSA-N

Compound name

5,6-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-dihydrobenzimidazol-2-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]+	473.16081	211.2
[M+Na]+	495.14275	221.4
[M-H]-	471.14625	220.0
[M+NH4]+	490.18735	218.9
[M+K]+	511.11669	211.3
[M+H-H2O]+	455.15079	199.6
[M+HCOO]-	517.15173	230.8
[M+CH3COO]-	531.16738	219.3
[M+Na-2H]-	493.12820	217.3
[M]+	472.15298	213.1
[M]-	472.15408	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16081

211.2

[M+Na]+

495.14275

221.4

[M-H]-

471.14625

220.0

[M+NH4]+

490.18735

218.9

[M+K]+

511.11669

211.3

[M+H-H2O]+

455.15079

199.6

[M+HCOO]-

517.15173

230.8

[M+CH3COO]-

531.16738

219.3

[M+Na-2H]-

493.12820

217.3

[M]+

472.15298

213.1

[M]-

472.15408

213.1

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

Einecs 255-965-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe