PubChemLite - Schembl6955403 (C19H22N6O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CN(NO4)C)C

InChI

InChI=1S/C19H22N6O2/c1-4-25-17-15(19(26)24(3)16-6-5-9-20-18(16)25)10-13(11-21-17)7-8-14-12-23(2)22-27-14/h5-6,9-12,22H,4,7-8H2,1-3H3

InChIKey

BDYDKJSQGIQQQZ-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-(3-methyl-2H-oxadiazol-5-yl)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]+	367.18770	194.2
[M+Na]+	389.16964	204.2
[M-H]-	365.17314	196.3
[M+NH4]+	384.21424	200.4
[M+K]+	405.14358	201.2
[M+H-H2O]+	349.17768	180.9
[M+HCOO]-	411.17862	204.1
[M+CH3COO]-	425.19427	201.7
[M+Na-2H]-	387.15509	194.6
[M]+	366.17987	193.5
[M]-	366.18097	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.18770

194.2

[M+Na]+

389.16964

204.2

[M-H]-

365.17314

196.3

[M+NH4]+

384.21424

200.4

[M+K]+

405.14358

201.2

[M+H-H2O]+

349.17768

180.9

[M+HCOO]-

411.17862

204.1

[M+CH3COO]-

425.19427

201.7

[M+Na-2H]-

387.15509

194.6

[M]+

366.17987

193.5

[M]-

366.18097

193.5

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

Schembl6955403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe