Einecs 253-928-5 (C16H17N9O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C2C(=NC(=N1)N(C)C)N3C(=C4C=C(C=CC4=N3)[N+](=O)[O-])N=N2

InChI

InChI=1S/C16H17N9O2/c1-8(2)17-13-12-15(19-16(18-13)23(3)4)24-14(21-20-12)10-7-9(25(26)27)5-6-11(10)22-24/h5-8H,1-4H3,(H,17,18,19)

InChIKey

CJPNQUBNSDHCSV-UHFFFAOYSA-N

Compound name

4-N,4-N-dimethyl-13-nitro-6-N-propan-2-yl-1,3,5,8,9,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,12,14,16-octaene-4,6-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]+	368.157776	181.2
[M+Na]+	390.139718	191.0
[M-H]-	366.143224	183.5
[M+NH4]+	385.184323	189.7
[M+K]+	406.113658	182.1
[M+H-H2O]+	350.147760	174.5
[M+HCOO]-	412.148701	200.3
[M+CH3COO]-	426.164351	222.5
[M+Na-2H]-	388.125166	193.3
[M]+	367.14995142	185.5
[M]-	367.15104858	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.157776

181.2

[M+Na]+

390.139718

191.0

[M-H]-

366.143224

183.5

[M+NH4]+

385.184323

189.7

[M+K]+

406.113658

182.1

[M+H-H2O]+

350.147760

174.5

[M+HCOO]-

412.148701

200.3

[M+CH3COO]-

426.164351

222.5

[M+Na-2H]-

388.125166

193.3

[M]+

367.14995142

185.5

[M]-

367.15104858

185.5

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

Einecs 253-928-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe