PubChemLite - Schembl6957719 (C21H20ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=NC=C4)C

InChI

InChI=1S/C21H20ClN5O2/c1-3-27-19-16(21(28)26(2)17-4-5-18(22)25-20(17)27)12-14(13-24-19)8-11-29-15-6-9-23-10-7-15/h4-7,9-10,12-13H,3,8,11H2,1-2H3

InChIKey

VCLGTWSYOLHYCH-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-(2-pyridin-4-yloxyethyl)-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]+	410.13783	200.0
[M+Na]+	432.11977	211.6
[M-H]-	408.12327	203.1
[M+NH4]+	427.16437	206.9
[M+K]+	448.09371	207.9
[M+H-H2O]+	392.12781	186.3
[M+HCOO]-	454.12875	209.0
[M+CH3COO]-	468.14440	208.0
[M+Na-2H]-	430.10522	203.9
[M]+	409.13000	202.8
[M]-	409.13110	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13783

200.0

[M+Na]+

432.11977

211.6

[M-H]-

408.12327

203.1

[M+NH4]+

427.16437

206.9

[M+K]+

448.09371

207.9

[M+H-H2O]+

392.12781

186.3

[M+HCOO]-

454.12875

209.0

[M+CH3COO]-

468.14440

208.0

[M+Na-2H]-

430.10522

203.9

[M]+

409.13000

202.8

[M]-

409.13110

202.8

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

Schembl6957719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe