PubChemLite - Schembl6966102 (C22H20BrClN4O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCC3=CC=CC=C3)C(=O)NC4=C(C(=C(N=C41)Cl)Br)C

InChI

InChI=1S/C22H20BrClN4O/c1-3-28-20-16(11-15(12-25-20)10-9-14-7-5-4-6-8-14)22(29)26-18-13(2)17(23)19(24)27-21(18)28/h4-8,11-12H,3,9-10H2,1-2H3,(H,26,29)

InChIKey

VLOPVMQQGNWJGS-UHFFFAOYSA-N

Compound name

6-bromo-5-chloro-2-ethyl-7-methyl-13-(2-phenylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-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]+	471.05818	201.0
[M+Na]+	493.04012	214.6
[M-H]-	469.04362	206.7
[M+NH4]+	488.08472	210.8
[M+K]+	509.01406	203.5
[M+H-H2O]+	453.04816	196.6
[M+HCOO]-	515.04910	208.1
[M+CH3COO]-	529.06475	210.6
[M+Na-2H]-	491.02557	204.7
[M]+	470.05035	218.8
[M]-	470.05145	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.05818

201.0

[M+Na]+

493.04012

214.6

[M-H]-

469.04362

206.7

[M+NH4]+

488.08472

210.8

[M+K]+

509.01406

203.5

[M+H-H2O]+

453.04816

196.6

[M+HCOO]-

515.04910

208.1

[M+CH3COO]-

529.06475

210.6

[M+Na-2H]-

491.02557

204.7

[M]+

470.05035

218.8

[M]-

470.05145

218.8

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

Schembl6966102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe