Einecs 230-250-8 (C25H18N6O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC5=C(C=C4)NC(=O)N5)O

InChI

InChI=1S/C25H18N6O6/c1-37-21-12-15(31(35)36)7-9-19(21)29-30-22-16-5-3-2-4-13(16)10-17(23(22)32)24(33)26-14-6-8-18-20(11-14)28-25(34)27-18/h2-12,32H,1H3,(H,26,33)(H2,27,28,34)

InChIKey

HECMZBWRWWVBJI-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)naphthalene-2-carboxamide

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]+	499.136056	207.3
[M+Na]+	521.117998	212.2
[M-H]-	497.121504	216.3
[M+NH4]+	516.162603	211.6
[M+K]+	537.091938	203.0
[M+H-H2O]+	481.126040	199.9
[M+HCOO]-	543.126981	229.5
[M+CH3COO]-	557.142631	240.2
[M+Na-2H]-	519.103446	216.0
[M]+	498.12823142	207.9
[M]-	498.12932858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.136056

207.3

[M+Na]+

521.117998

212.2

[M-H]-

497.121504

216.3

[M+NH4]+

516.162603

211.6

[M+K]+

537.091938

203.0

[M+H-H2O]+

481.126040

199.9

[M+HCOO]-

543.126981

229.5

[M+CH3COO]-

557.142631

240.2

[M+Na-2H]-

519.103446

216.0

[M]+

498.12823142

207.9

[M]-

498.12932858

207.9

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

Einecs 230-250-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe