PubChemLite - Chembl475088 (C14H10Cl3N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H10Cl3N5O3/c15-7-1-5-6(3-18)13(17)22(9(5)2-8(7)16)14-12(24)11(23)10(25-14)4-20-21-19/h1-2,10-12,14,23-24H,4H2/t10-,11-,12-,14-/m1/s1

InChIKey

GGYPQOMGNBQUHX-HKUMRIAESA-N

Compound name

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

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]+	401.99220	205.0
[M+Na]+	423.97414	216.6
[M-H]-	399.97764	208.3
[M+NH4]+	419.01874	216.4
[M+K]+	439.94808	205.1
[M+H-H2O]+	383.98218	196.8
[M+HCOO]-	445.98312	211.9
[M+CH3COO]-	459.99877	225.2
[M+Na-2H]-	421.95959	204.1
[M]+	400.98437	202.5
[M]-	400.98547	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.99220

205.0

[M+Na]+

423.97414

216.6

[M-H]-

399.97764

208.3

[M+NH4]+

419.01874

216.4

[M+K]+

439.94808

205.1

[M+H-H2O]+

383.98218

196.8

[M+HCOO]-

445.98312

211.9

[M+CH3COO]-

459.99877

225.2

[M+Na-2H]-

421.95959

204.1

[M]+

400.98437

202.5

[M]-

400.98547

202.5

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

Chembl475088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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