PubChemLite - Isobutyl[?]dione (C24H19N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6NC5=C31)C(=O)NC4=O

InChI

InChI=1S/C24H19N3O2/c1-12(2)11-27-16-10-6-4-8-14(16)18-20-19(23(28)26-24(20)29)17-13-7-3-5-9-15(13)25-21(17)22(18)27/h3-10,12,25H,11H2,1-2H3,(H,26,28,29)

InChIKey

RNHRERUWTCRGAX-UHFFFAOYSA-N

Compound name

3-(2-methylpropyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-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]+	382.15502	192.7
[M+Na]+	404.13696	205.9
[M-H]-	380.14046	197.8
[M+NH4]+	399.18156	210.1
[M+K]+	420.11090	197.0
[M+H-H2O]+	364.14500	186.1
[M+HCOO]-	426.14594	208.4
[M+CH3COO]-	440.16159	203.2
[M+Na-2H]-	402.12241	192.2
[M]+	381.14719	198.4
[M]-	381.14829	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.15502

192.7

[M+Na]+

404.13696

205.9

[M-H]-

380.14046

197.8

[M+NH4]+

399.18156

210.1

[M+K]+

420.11090

197.0

[M+H-H2O]+

364.14500

186.1

[M+HCOO]-

426.14594

208.4

[M+CH3COO]-

440.16159

203.2

[M+Na-2H]-

402.12241

192.2

[M]+

381.14719

198.4

[M]-

381.14829

198.4

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

Isobutyl[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe