PubChemLite - Nsc705849 (C17H13N5O7)

Structural Information

Molecular Formula

SMILES

COC1=NC(=O)NC2=C1C(C3=C(O2)NC(=O)N=C3OC)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C17H13N5O7/c1-27-12-10-9(7-3-5-8(6-4-7)22(25)26)11-13(28-2)19-17(24)21-15(11)29-14(10)20-16(23)18-12/h3-6,9H,1-2H3,(H,18,20,23)(H,19,21,24)

InChIKey

OEELCQAYWKHKHV-UHFFFAOYSA-N

Compound name

7,11-dimethoxy-9-(4-nitrophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-5,13-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]+	400.08878	189.3
[M+Na]+	422.07072	198.0
[M-H]-	398.07422	191.9
[M+NH4]+	417.11532	192.8
[M+K]+	438.04466	189.6
[M+H-H2O]+	382.07876	181.9
[M+HCOO]-	444.07970	202.5
[M+CH3COO]-	458.09535	213.7
[M+Na-2H]-	420.05617	198.5
[M]+	399.08095	190.6
[M]-	399.08205	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.08878

189.3

[M+Na]+

422.07072

198.0

[M-H]-

398.07422

191.9

[M+NH4]+

417.11532

192.8

[M+K]+

438.04466

189.6

[M+H-H2O]+

382.07876

181.9

[M+HCOO]-

444.07970

202.5

[M+CH3COO]-

458.09535

213.7

[M+Na-2H]-

420.05617

198.5

[M]+

399.08095

190.6

[M]-

399.08205

190.6

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

Nsc705849

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe