PubChemLite - Nsc210828 (C16H20N4O9S)

Structural Information

Molecular Formula

SMILES

COC1C2(C(C3C(O1)COC(O3)C4=CC=CC=C4)N=C(N2[N+](=O)[O-])N)OS(=O)(=O)C

InChI

InChI=1S/C16H20N4O9S/c1-25-14-16(29-30(2,23)24)12(18-15(17)19(16)20(21)22)11-10(27-14)8-26-13(28-11)9-6-4-3-5-7-9/h3-7,10-14H,8H2,1-2H3,(H2,17,18)

InChIKey

KNKRCSCHQHNYJW-UHFFFAOYSA-N

Compound name

(4-amino-7-methoxy-5-nitro-12-phenyl-8,11,13-trioxa-3,5-diazatricyclo[7.4.0.02,6]tridec-3-en-6-yl) methanesulfonate

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]+	445.10238	191.0
[M+Na]+	467.08432	195.3
[M-H]-	443.08782	197.6
[M+NH4]+	462.12892	197.3
[M+K]+	483.05826	193.2
[M+H-H2O]+	427.09236	188.6
[M+HCOO]-	489.09330	198.8
[M+CH3COO]-	503.10895	221.8
[M+Na-2H]-	465.06977	201.1
[M]+	444.09455	193.8
[M]-	444.09565	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.10238

191.0

[M+Na]+

467.08432

195.3

[M-H]-

443.08782

197.6

[M+NH4]+

462.12892

197.3

[M+K]+

483.05826

193.2

[M+H-H2O]+

427.09236

188.6

[M+HCOO]-

489.09330

198.8

[M+CH3COO]-

503.10895

221.8

[M+Na-2H]-

465.06977

201.1

[M]+

444.09455

193.8

[M]-

444.09565

193.8

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

Nsc210828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe