371137-31-4 (C19H21N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)C(=O)NCC=C

InChI

InChI=1S/C19H21N5O3/c1-4-7-21-18(25)13-11-14-17(23(15(13)20)9-10-27-3)22-16-12(2)6-5-8-24(16)19(14)26/h4-6,8,11,20H,1,7,9-10H2,2-3H3,(H,21,25)

InChIKey

PMRVXZIPFCUZGT-UHFFFAOYSA-N

Compound name

6-imino-7-(2-methoxyethyl)-11-methyl-2-oxo-N-prop-2-enyl-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]+	368.171706	188.5
[M+Na]+	390.153648	199.3
[M-H]-	366.157154	190.9
[M+NH4]+	385.198253	198.9
[M+K]+	406.127588	192.8
[M+H-H2O]+	350.161690	178.3
[M+HCOO]-	412.162631	208.6
[M+CH3COO]-	426.178281	225.6
[M+Na-2H]-	388.139096	194.3
[M]+	367.16388142	193.9
[M]-	367.16497858	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.171706

188.5

[M+Na]+

390.153648

199.3

[M-H]-

366.157154

190.9

[M+NH4]+

385.198253

198.9

[M+K]+

406.127588

192.8

[M+H-H2O]+

350.161690

178.3

[M+HCOO]-

412.162631

208.6

[M+CH3COO]-

426.178281

225.6

[M+Na-2H]-

388.139096

194.3

[M]+

367.16388142

193.9

[M]-

367.16497858

193.9

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

371137-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe