PubChemLite - Chembl515129 (C14H11Cl3N4O4)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1Cl)Cl)N(C(=C2C=O)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O

InChI

InChI=1S/C14H11Cl3N4O4/c15-7-1-5-6(4-22)13(17)21(9(5)2-8(7)16)14-12(24)11(23)10(25-14)3-19-20-18/h1-2,4,10-12,14,23-24H,3H2/t10-,11-,12-,14-/m1/s1

InChIKey

LKUJKHJDZZJMGB-HKUMRIAESA-N

Compound name

1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbaldehyde

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]+	404.99188	199.3
[M+Na]+	426.97382	209.0
[M-H]-	402.97732	204.8
[M+NH4]+	422.01842	212.4
[M+K]+	442.94776	199.1
[M+H-H2O]+	386.98186	198.4
[M+HCOO]-	448.98280	209.3
[M+CH3COO]-	462.99845	217.2
[M+Na-2H]-	424.95927	199.8
[M]+	403.98405	203.2
[M]-	403.98515	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.99188

199.3

[M+Na]+

426.97382

209.0

[M-H]-

402.97732

204.8

[M+NH4]+

422.01842

212.4

[M+K]+

442.94776

199.1

[M+H-H2O]+

386.98186

198.4

[M+HCOO]-

448.98280

209.3

[M+CH3COO]-

462.99845

217.2

[M+Na-2H]-

424.95927

199.8

[M]+

403.98405

203.2

[M]-

403.98515

203.2

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

Chembl515129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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