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]+	532.044326	221.6
[M+Na]+	554.026268	222.2
[M-H]-	530.029774	221.6
[M+NH4]+	549.070873	222.2
[M+K]+	570.000208	223.2
[M+H-H2O]+	514.034310	222.0
[M+HCOO]-	576.035251	223.6
[M+CH3COO]-	590.050901	221.0
[M+Na-2H]-	552.011716	225.3
[M]+	531.03650142	222.2
[M]-	531.03759858	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.044326

221.6

[M+Na]+

554.026268

222.2

[M-H]-

530.029774

221.6

[M+NH4]+

549.070873

222.2

[M+K]+

570.000208

223.2

[M+H-H2O]+

514.034310

222.0

[M+HCOO]-

576.035251

223.6

[M+CH3COO]-

590.050901

221.0

[M+Na-2H]-

552.011716

225.3

[M]+

531.03650142

222.2

[M]-

531.03759858

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

Patent stripe