PubChemLite - Bdbm2039 (C21H18ClN5O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC=CC(=C4)[N+](=O)[O-])C

InChI

InChI=1S/C21H18ClN5O4/c1-3-26-19-16(21(28)25(2)17-7-8-18(22)24-20(17)26)9-13(11-23-19)12-31-15-6-4-5-14(10-15)27(29)30/h4-11H,3,12H2,1-2H3

InChIKey

RAEHLIVJXCOVLZ-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[(3-nitrophenoxy)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]+	440.11202	206.6
[M+Na]+	462.09396	215.8
[M-H]-	438.09746	211.3
[M+NH4]+	457.13856	212.5
[M+K]+	478.06790	210.6
[M+H-H2O]+	422.10200	198.1
[M+HCOO]-	484.10294	217.6
[M+CH3COO]-	498.11859	225.4
[M+Na-2H]-	460.07941	212.2
[M]+	439.10419	207.9
[M]-	439.10529	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.11202

206.6

[M+Na]+

462.09396

215.8

[M-H]-

438.09746

211.3

[M+NH4]+

457.13856

212.5

[M+K]+

478.06790

210.6

[M+H-H2O]+

422.10200

198.1

[M+HCOO]-

484.10294

217.6

[M+CH3COO]-

498.11859

225.4

[M+Na-2H]-

460.07941

212.2

[M]+

439.10419

207.9

[M]-

439.10529

207.9

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

Bdbm2039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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