99609-48-0 (C19H16ClN5O2)

Structural Information

Molecular Formula

SMILES

C1CC2C3=C(N=CN3C4=C(C(=CC=C4)Cl)C(=O)N2C1)C5=NC(=NO5)C6CC6

InChI

InChI=1S/C19H16ClN5O2/c20-11-3-1-4-12-14(11)19(26)24-8-2-5-13(24)16-15(21-9-25(12)16)18-22-17(23-27-18)10-6-7-10/h1,3-4,9-10,13H,2,5-8H2

InChIKey

AJARNPHLDLWUNJ-UHFFFAOYSA-N

Compound name

14-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-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]+	382.106516	192.9
[M+Na]+	404.088458	207.1
[M-H]-	380.091964	201.9
[M+NH4]+	399.133063	201.0
[M+K]+	420.062398	201.3
[M+H-H2O]+	364.096500	182.6
[M+HCOO]-	426.097441	203.7
[M+CH3COO]-	440.113091	202.3
[M+Na-2H]-	402.073906	189.7
[M]+	381.09869142	197.3
[M]-	381.09978858	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.106516

192.9

[M+Na]+

404.088458

207.1

[M-H]-

380.091964

201.9

[M+NH4]+

399.133063

201.0

[M+K]+

420.062398

201.3

[M+H-H2O]+

364.096500

182.6

[M+HCOO]-

426.097441

203.7

[M+CH3COO]-

440.113091

202.3

[M+Na-2H]-

402.073906

189.7

[M]+

381.09869142

197.3

[M]-

381.09978858

197.3

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

99609-48-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe