PubChemLite - Bdbm2028 (C21H21ClN6O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CNC4=CC=CC(=C4)N)C

InChI

InChI=1S/C21H21ClN6O/c1-3-28-19-16(21(29)27(2)17-7-8-18(22)26-20(17)28)9-13(12-25-19)11-24-15-6-4-5-14(23)10-15/h4-10,12,24H,3,11,23H2,1-2H3

InChIKey

ZBAIJDRMNLCRIN-UHFFFAOYSA-N

Compound name

13-[(3-aminoanilino)methyl]-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]+	409.15383	203.6
[M+Na]+	431.13577	214.7
[M-H]-	407.13927	208.2
[M+NH4]+	426.18037	211.6
[M+K]+	447.10971	211.3
[M+H-H2O]+	391.14381	191.2
[M+HCOO]-	453.14475	215.4
[M+CH3COO]-	467.16040	211.6
[M+Na-2H]-	429.12122	207.3
[M]+	408.14600	203.6
[M]-	408.14710	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.15383

203.6

[M+Na]+

431.13577

214.7

[M-H]-

407.13927

208.2

[M+NH4]+

426.18037

211.6

[M+K]+

447.10971

211.3

[M+H-H2O]+

391.14381

191.2

[M+HCOO]-

453.14475

215.4

[M+CH3COO]-

467.16040

211.6

[M+Na-2H]-

429.12122

207.3

[M]+

408.14600

203.6

[M]-

408.14710

203.6

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

Bdbm2028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe