PubChemLite - Bdbm2053 (C21H17ClF3N5O3)

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(F)(F)F)C

InChI

InChI=1S/C21H17ClF3N5O3/c1-3-29-18-14(20(31)28(2)15-4-5-17(22)27-19(15)29)8-12(10-26-18)11-33-13-6-7-30(32)16(9-13)21(23,24)25/h4-10H,3,11H2,1-2H3

InChIKey

KAZIWSBVZDUBAI-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[[1-oxido-2-(trifluoromethyl)pyridin-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]+	480.10448	211.5
[M+Na]+	502.08642	223.0
[M-H]-	478.08992	210.8
[M+NH4]+	497.13102	215.0
[M+K]+	518.06036	215.2
[M+H-H2O]+	462.09446	200.4
[M+HCOO]-	524.09540	215.1
[M+CH3COO]-	538.11105	227.5
[M+Na-2H]-	500.07187	216.2
[M]+	479.09665	209.3
[M]-	479.09775	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.10448

211.5

[M+Na]+

502.08642

223.0

[M-H]-

478.08992

210.8

[M+NH4]+

497.13102

215.0

[M+K]+

518.06036

215.2

[M+H-H2O]+

462.09446

200.4

[M+HCOO]-

524.09540

215.1

[M+CH3COO]-

538.11105

227.5

[M+Na-2H]-

500.07187

216.2

[M]+

479.09665

209.3

[M]-

479.09775

209.3

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

Bdbm2053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe