PubChemLite - 116-78-9 (C26H10N6O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC2=C3C(=C(C=C2)[N+](=O)[O-])C(=O)C4=C(C=CC(=C4C3=O)[N+](=O)[O-])OC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C26H10N6O16/c33-25-22-14(30(41)42)4-8-20(48-18-6-2-12(28(37)38)10-16(18)32(45)46)24(22)26(34)21-13(29(39)40)3-7-19(23(21)25)47-17-5-1-11(27(35)36)9-15(17)31(43)44/h1-10H

InChIKey

JPBCMHKLKIEZEF-UHFFFAOYSA-N

Compound name

1,5-bis(2,4-dinitrophenoxy)-4,8-dinitroanthracene-9,10-dione

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]+	663.02258	235.6
[M+Na]+	685.00452	236.1
[M-H]-	661.00802	235.6
[M+NH4]+	680.04912	236.1
[M+K]+	700.97846	236.8
[M+H-H2O]+	645.01256	235.6
[M+HCOO]-	707.01350	237.1
[M+CH3COO]-	721.02915	235.8
[M+Na-2H]-	682.98997	237.8
[M]+	662.01475	235.9
[M]-	662.01585	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.02258

235.6

[M+Na]+

685.00452

236.1

[M-H]-

661.00802

235.6

[M+NH4]+

680.04912

236.1

[M+K]+

700.97846

236.8

[M+H-H2O]+

645.01256

235.6

[M+HCOO]-

707.01350

237.1

[M+CH3COO]-

721.02915

235.8

[M+Na-2H]-

682.98997

237.8

[M]+

662.01475

235.9

[M]-

662.01585

235.9

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

116-78-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe