PubChemLite - 2,6-bis(picrylamino)-3,5-dinitropyridine (C17H7N11O16)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C(=N2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H7N11O16/c29-21(30)6-1-8(23(33)34)14(9(2-6)24(35)36)18-16-12(27(41)42)5-13(28(43)44)17(20-16)19-15-10(25(37)38)3-7(22(31)32)4-11(15)26(39)40/h1-5H,(H2,18,19,20)

InChIKey

YSSXHRVRZWIAKV-UHFFFAOYSA-N

Compound name

3,5-dinitro-2-N,6-N-bis(2,4,6-trinitrophenyl)pyridine-2,6-diamine

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]+	622.01448	229.3
[M+Na]+	643.99642	229.7
[M-H]-	619.99992	229.3
[M+NH4]+	639.04102	229.7
[M+K]+	659.97036	230.4
[M+H-H2O]+	604.00446	229.6
[M+HCOO]-	666.00540	230.6
[M+CH3COO]-	680.02105	228.7
[M+Na-2H]-	641.98187	232.0
[M]+	621.00665	229.7
[M]-	621.00775	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.01448

229.3

[M+Na]+

643.99642

229.7

[M-H]-

619.99992

229.3

[M+NH4]+

639.04102

229.7

[M+K]+

659.97036

230.4

[M+H-H2O]+

604.00446

229.6

[M+HCOO]-

666.00540

230.6

[M+CH3COO]-

680.02105

228.7

[M+Na-2H]-

641.98187

232.0

[M]+

621.00665

229.7

[M]-

621.00775

229.7

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

2,6-bis(picrylamino)-3,5-dinitropyridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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