PubChemLite - Schembl12604551 (C20H26Cl2N10O4)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C3=C(C(=NC=N3)Cl)[N+](=O)[O-])CC[N+]4(CCN(CC4)C5=C(C(=NC=N5)Cl)[N+](=O)[O-])CC2

InChI

InChI=1S/C20H26Cl2N10O4/c21-17-15(29(33)34)19(25-13-23-17)27-1-5-31(6-2-27)9-11-32(12-10-31)7-3-28(4-8-32)20-16(30(35)36)18(22)24-14-26-20/h13-14H,1-12H2/q+2

InChIKey

UYABBWQZWMBZHX-UHFFFAOYSA-N

Compound name

3,12-bis(6-chloro-5-nitropyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane

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]+	541.15883	214.4
[M+Na]+	563.14077	211.9
[M-H]-	539.14427	214.0
[M+NH4]+	558.18537	210.0
[M+K]+	579.11471	190.2
[M+H-H2O]+	523.14881	209.1
[M+HCOO]-	585.14975	207.5
[M+CH3COO]-	599.16540	219.1
[M+Na-2H]-	561.12622	225.5
[M]+	540.15100	199.6
[M]-	540.15210	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.15883

214.4

[M+Na]+

563.14077

211.9

[M-H]-

539.14427

214.0

[M+NH4]+

558.18537

210.0

[M+K]+

579.11471

190.2

[M+H-H2O]+

523.14881

209.1

[M+HCOO]-

585.14975

207.5

[M+CH3COO]-

599.16540

219.1

[M+Na-2H]-

561.12622

225.5

[M]+

540.15100

199.6

[M]-

540.15210

199.6

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

Schembl12604551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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