PubChemLite - Bta-9881 (C21H15ClN4O2)

Structural Information

Molecular Formula

SMILES

C1CN([C@@]2(N1C(=O)C3=C2C=NC=C3)C4=CC=C(C=C4)Cl)C(=O)C5=CN=CC=C5

InChI

InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m1/s1

InChIKey

QZSZPSDRJPPZDZ-OAQYLSRUSA-N

Compound name

(2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-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]+	391.09563	192.0
[M+Na]+	413.07757	202.5
[M-H]-	389.08107	199.0
[M+NH4]+	408.12217	205.6
[M+K]+	429.05151	194.7
[M+H-H2O]+	373.08561	180.5
[M+HCOO]-	435.08655	203.1
[M+CH3COO]-	449.10220	201.4
[M+Na-2H]-	411.06302	192.1
[M]+	390.08780	193.8
[M]-	390.08890	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.09563

192.0

[M+Na]+

413.07757

202.5

[M-H]-

389.08107

199.0

[M+NH4]+

408.12217

205.6

[M+K]+

429.05151

194.7

[M+H-H2O]+

373.08561

180.5

[M+HCOO]-

435.08655

203.1

[M+CH3COO]-

449.10220

201.4

[M+Na-2H]-

411.06302

192.1

[M]+

390.08780

193.8

[M]-

390.08890

193.8

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

Bta-9881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe