PubChemLite - 370573-01-6 (C21H19N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19N5O3/c1-3-29-21(28)15-10-16-19(24-18-13(2)6-5-9-25(18)20(16)27)26(17(15)22)12-14-7-4-8-23-11-14/h4-11,22H,3,12H2,1-2H3

InChIKey

OSKUGSYJEMOGLK-UHFFFAOYSA-N

Compound name

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-carboxylate

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]+	390.15608	196.1
[M+Na]+	412.13802	207.6
[M-H]-	388.14152	200.4
[M+NH4]+	407.18262	203.8
[M+K]+	428.11196	200.1
[M+H-H2O]+	372.14606	183.8
[M+HCOO]-	434.14700	213.8
[M+CH3COO]-	448.16265	205.3
[M+Na-2H]-	410.12347	202.5
[M]+	389.14825	201.0
[M]-	389.14935	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.15608

196.1

[M+Na]+

412.13802

207.6

[M-H]-

388.14152

200.4

[M+NH4]+

407.18262

203.8

[M+K]+

428.11196

200.1

[M+H-H2O]+

372.14606

183.8

[M+HCOO]-

434.14700

213.8

[M+CH3COO]-

448.16265

205.3

[M+Na-2H]-

410.12347

202.5

[M]+

389.14825

201.0

[M]-

389.14935

201.0

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

370573-01-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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