PubChemLite - Bdbm2108 (C22H20ClN7O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=CC=C4)N=[N+]=[N-])C

InChI

InChI=1S/C22H20ClN7O/c1-3-30-20-17(22(31)29(2)18-9-10-19(23)26-21(18)30)12-15(13-25-20)8-7-14-5-4-6-16(11-14)27-28-24/h4-6,9-13H,3,7-8H2,1-2H3

InChIKey

VJUXOPOSCNTTQJ-UHFFFAOYSA-N

Compound name

13-[2-(3-azidophenyl)ethyl]-5-chloro-2-ethyl-9-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]+	434.14906	213.5
[M+Na]+	456.13100	223.0
[M-H]-	432.13450	220.1
[M+NH4]+	451.17560	220.7
[M+K]+	472.10494	215.5
[M+H-H2O]+	416.13904	203.5
[M+HCOO]-	478.13998	229.3
[M+CH3COO]-	492.15563	233.8
[M+Na-2H]-	454.11645	220.5
[M]+	433.14123	213.2
[M]-	433.14233	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.14906

213.5

[M+Na]+

456.13100

223.0

[M-H]-

432.13450

220.1

[M+NH4]+

451.17560

220.7

[M+K]+

472.10494

215.5

[M+H-H2O]+

416.13904

203.5

[M+HCOO]-

478.13998

229.3

[M+CH3COO]-

492.15563

233.8

[M+Na-2H]-

454.11645

220.5

[M]+

433.14123

213.2

[M]-

433.14233

213.2

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

Bdbm2108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe