PubChemLite - 29398-96-7 (C26H20N6O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])OC)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C26H20N6O10/c1-41-25-11-15(3-7-21(25)27-19-9-5-17(29(33)34)13-23(19)31(37)38)16-4-8-22(26(12-16)42-2)28-20-10-6-18(30(35)36)14-24(20)32(39)40/h3-14,27-28H,1-2H3

InChIKey

JIHCTUPQGPSRBD-UHFFFAOYSA-N

Compound name

4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline

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]+	577.13138	247.2
[M+Na]+	599.11332	256.3
[M-H]-	575.11682	254.8
[M+NH4]+	594.15792	254.6
[M+K]+	615.08726	248.9
[M+H-H2O]+	559.12136	224.1
[M+HCOO]-	621.12230	267.0
[M+CH3COO]-	635.13795	237.0
[M+Na-2H]-	597.09877	239.6
[M]+	576.12355	230.1
[M]-	576.12465	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.13138

247.2

[M+Na]+

599.11332

256.3

[M-H]-

575.11682

254.8

[M+NH4]+

594.15792

254.6

[M+K]+

615.08726

248.9

[M+H-H2O]+

559.12136

224.1

[M+HCOO]-

621.12230

267.0

[M+CH3COO]-

635.13795

237.0

[M+Na-2H]-

597.09877

239.6

[M]+

576.12355

230.1

[M]-

576.12465

230.1

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

29398-96-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe