PubChemLite - Schembl3601611 (C17H18N4O6)

Structural Information

Molecular Formula

SMILES

CC1CN2C(C(O1)C)C3(CC4=C2C=CC(=C4)[N+](=O)[O-])C(=O)NC(=O)NC3=O

InChI

InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)

InChIKey

DJZPHYIXNUOVJU-UHFFFAOYSA-N

Compound name

2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

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]+	375.12990	185.0
[M+Na]+	397.11184	196.3
[M+NH4]+	392.15644	190.8
[M+K]+	413.08578	193.0
[M-H]-	373.11534	187.2
[M+Na-2H]-	395.09729	185.2
[M]+	374.12207	186.8
[M]-	374.12317	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.12990

185.0

[M+Na]+

397.11184

196.3

[M+NH4]+

392.15644

190.8

[M+K]+

413.08578

193.0

[M-H]-

373.11534

187.2

[M+Na-2H]-

395.09729

185.2

[M]+

374.12207

186.8

[M]-

374.12317

186.8

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

Schembl3601611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe