371212-12-3 (C21H20N6O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CC4=CN=CC=C4

InChI

InChI=1S/C21H20N6O2/c1-3-24-20(28)15-10-16-19(25-18-13(2)6-5-9-26(18)21(16)29)27(17(15)22)12-14-7-4-8-23-11-14/h4-11,22H,3,12H2,1-2H3,(H,24,28)

InChIKey

RIVHMGZRJFQJJP-UHFFFAOYSA-N

Compound name

N-ethyl-6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	389.172036	196.3
[M+Na]+	411.153978	207.3
[M-H]-	387.157484	200.6
[M+NH4]+	406.198583	203.9
[M+K]+	427.127918	199.2
[M+H-H2O]+	371.162020	184.2
[M+HCOO]-	433.162961	215.0
[M+CH3COO]-	447.178611	205.2
[M+Na-2H]-	409.139426	203.6
[M]+	388.16421142	199.4
[M]-	388.16530858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.172036

196.3

[M+Na]+

411.153978

207.3

[M-H]-

387.157484

200.6

[M+NH4]+

406.198583

203.9

[M+K]+

427.127918

199.2

[M+H-H2O]+

371.162020

184.2

[M+HCOO]-

433.162961

215.0

[M+CH3COO]-

447.178611

205.2

[M+Na-2H]-

409.139426

203.6

[M]+

388.16421142

199.4

[M]-

388.16530858

199.4

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

371212-12-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe