PubChemLite - Bdbm2051 (C20H18ClN5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC=[N+](C=C4)[O-])C

InChI

InChI=1S/C20H18ClN5O3/c1-3-26-18-15(20(27)24(2)16-4-5-17(21)23-19(16)26)10-13(11-22-18)12-29-14-6-8-25(28)9-7-14/h4-11H,3,12H2,1-2H3

InChIKey

GCJKAPWJHBJEPX-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[(1-oxidopyridin-1-ium-4-yl)oxymethyl]-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]+	412.11708	202.2
[M+Na]+	434.09902	212.7
[M-H]-	410.10252	204.4
[M+NH4]+	429.14362	207.8
[M+K]+	450.07296	205.4
[M+H-H2O]+	394.10706	192.9
[M+HCOO]-	456.10800	210.3
[M+CH3COO]-	470.12365	216.7
[M+Na-2H]-	432.08447	207.8
[M]+	411.10925	202.2
[M]-	411.11035	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.11708

202.2

[M+Na]+

434.09902

212.7

[M-H]-

410.10252

204.4

[M+NH4]+

429.14362

207.8

[M+K]+

450.07296

205.4

[M+H-H2O]+

394.10706

192.9

[M+HCOO]-

456.10800

210.3

[M+CH3COO]-

470.12365

216.7

[M+Na-2H]-

432.08447

207.8

[M]+

411.10925

202.2

[M]-

411.11035

202.2

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

Bdbm2051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe