PubChemLite - 2,6-pyridinediamine, n2,n6-bis(2,4,6-trinitrophenyl)- (C17H9N9O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=NC(=C1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H9N9O12/c27-21(28)8-4-10(23(31)32)16(11(5-8)24(33)34)19-14-2-1-3-15(18-14)20-17-12(25(35)36)6-9(22(29)30)7-13(17)26(37)38/h1-7H,(H2,18,19,20)

InChIKey

GPFSORASRNHLMZ-UHFFFAOYSA-N

Compound name

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]+	532.04433	221.6
[M+Na]+	554.02627	222.2
[M-H]-	530.02977	221.6
[M+NH4]+	549.07087	222.2
[M+K]+	570.00021	223.2
[M+H-H2O]+	514.03431	222.0
[M+HCOO]-	576.03525	223.6
[M+CH3COO]-	590.05090	221.0
[M+Na-2H]-	552.01172	225.3
[M]+	531.03650	222.2
[M]-	531.03760	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.04433

221.6

[M+Na]+

554.02627

222.2

[M-H]-

530.02977

221.6

[M+NH4]+

549.07087

222.2

[M+K]+

570.00021

223.2

[M+H-H2O]+

514.03431

222.0

[M+HCOO]-

576.03525

223.6

[M+CH3COO]-

590.05090

221.0

[M+Na-2H]-

552.01172

225.3

[M]+

531.03650

222.2

[M]-

531.03760

222.2

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

2,6-pyridinediamine, n2,n6-bis(2,4,6-trinitrophenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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