PubChemLite - (4-methylpiperazin-1-yl)iminomethyl[?]dione (C20H18N6O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)N=CC2=CC3=C(C=C2)N4C(=NC5=C(C4=O)C=NC=C5)C3=O

InChI

InChI=1S/C20H18N6O2/c1-24-6-8-25(9-7-24)22-11-13-2-3-17-14(10-13)18(27)19-23-16-4-5-21-12-15(16)20(28)26(17)19/h2-5,10-12H,6-9H2,1H3

InChIKey

MGEJSFXFRHQTDT-UHFFFAOYSA-N

Compound name

14-[(4-methylpiperazin-1-yl)iminomethyl]-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-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]+	375.15638	192.1
[M+Na]+	397.13832	202.1
[M-H]-	373.14182	196.1
[M+NH4]+	392.18292	202.0
[M+K]+	413.11226	194.3
[M+H-H2O]+	357.14636	179.3
[M+HCOO]-	419.14730	206.0
[M+CH3COO]-	433.16295	200.5
[M+Na-2H]-	395.12377	195.6
[M]+	374.14855	192.1
[M]-	374.14965	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.15638

192.1

[M+Na]+

397.13832

202.1

[M-H]-

373.14182

196.1

[M+NH4]+

392.18292

202.0

[M+K]+

413.11226

194.3

[M+H-H2O]+

357.14636

179.3

[M+HCOO]-

419.14730

206.0

[M+CH3COO]-

433.16295

200.5

[M+Na-2H]-

395.12377

195.6

[M]+

374.14855

192.1

[M]-

374.14965

192.1

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

(4-methylpiperazin-1-yl)iminomethyl[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe