PubChemLite - Einecs 276-969-0 (C25H29BrN6O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOCC=C)CCOCC=C

InChI

InChI=1S/C25H29BrN6O8/c1-5-9-39-11-7-30(8-12-40-10-6-2)22-15-20(27-17(3)33)21(16-24(22)38-4)28-29-25-19(26)13-18(31(34)35)14-23(25)32(36)37/h5-6,13-16H,1-2,7-12H2,3-4H3,(H,27,33)

InChIKey

WAHFECZOUDJXJY-UHFFFAOYSA-N

Compound name

N-[5-[bis(2-prop-2-enoxyethyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide

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]+	621.13033	270.6
[M+Na]+	643.11227	285.2
[M-H]-	619.11577	281.4
[M+NH4]+	638.15687	282.7
[M+K]+	659.08621	277.0
[M+H-H2O]+	603.12031	259.0
[M+HCOO]-	665.12125	285.4
[M+CH3COO]-	679.13690	259.2
[M+Na-2H]-	641.09772	261.3
[M]+	620.12250	256.5
[M]-	620.12360	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.13033

270.6

[M+Na]+

643.11227

285.2

[M-H]-

619.11577

281.4

[M+NH4]+

638.15687

282.7

[M+K]+

659.08621

277.0

[M+H-H2O]+

603.12031

259.0

[M+HCOO]-

665.12125

285.4

[M+CH3COO]-

679.13690

259.2

[M+Na-2H]-

641.09772

261.3

[M]+

620.12250

256.5

[M]-

620.12360

256.5

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

Einecs 276-969-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe