PubChemLite - Bdbm2100 (C23H23ClN4O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=C(C=C4)C)C

InChI

InChI=1S/C23H23ClN4O/c1-4-28-21-18(23(29)27(3)19-11-12-20(24)26-22(19)28)13-17(14-25-21)10-9-16-7-5-15(2)6-8-16/h5-8,11-14H,4,9-10H2,1-3H3

InChIKey

FKLCIYOEQBQJSS-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-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]+	407.16332	202.2
[M+Na]+	429.14526	213.9
[M-H]-	405.14876	206.5
[M+NH4]+	424.18986	210.9
[M+K]+	445.11920	209.5
[M+H-H2O]+	389.15330	189.8
[M+HCOO]-	451.15424	211.7
[M+CH3COO]-	465.16989	210.5
[M+Na-2H]-	427.13071	204.2
[M]+	406.15549	204.4
[M]-	406.15659	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.16332

202.2

[M+Na]+

429.14526

213.9

[M-H]-

405.14876

206.5

[M+NH4]+

424.18986

210.9

[M+K]+

445.11920

209.5

[M+H-H2O]+

389.15330

189.8

[M+HCOO]-

451.15424

211.7

[M+CH3COO]-

465.16989

210.5

[M+Na-2H]-

427.13071

204.2

[M]+

406.15549

204.4

[M]-

406.15659

204.4

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

Bdbm2100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe