PubChemLite - Schembl6961610 (C21H19ClN6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CNC4=CC(=CC=C4)[N+](=O)[O-])C

InChI

InChI=1S/C21H19ClN6O3/c1-3-27-19-16(21(29)26(2)17-7-8-18(22)25-20(17)27)9-13(12-24-19)11-23-14-5-4-6-15(10-14)28(30)31/h4-10,12,23H,3,11H2,1-2H3

InChIKey

ZYKHEVJYTKYBKA-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[(3-nitroanilino)methyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	439.12801	208.0
[M+Na]+	461.10995	216.7
[M-H]-	437.11345	212.7
[M+NH4]+	456.15455	213.8
[M+K]+	477.08389	211.0
[M+H-H2O]+	421.11799	199.4
[M+HCOO]-	483.11893	219.8
[M+CH3COO]-	497.13458	228.0
[M+Na-2H]-	459.09540	214.2
[M]+	438.12018	207.6
[M]-	438.12128	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.12801

208.0

[M+Na]+

461.10995

216.7

[M-H]-

437.11345

212.7

[M+NH4]+

456.15455

213.8

[M+K]+

477.08389

211.0

[M+H-H2O]+

421.11799

199.4

[M+HCOO]-

483.11893

219.8

[M+CH3COO]-

497.13458

228.0

[M+Na-2H]-

459.09540

214.2

[M]+

438.12018

207.6

[M]-

438.12128

207.6

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

Schembl6961610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe