PubChemLite - Schembl1627706 (C15H14Cl2N2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl)C#N

InChI

InChI=1S/C15H14Cl2N2O5/c1-23-14-7(4-18)6-2-8(16)9(17)3-10(6)19(14)15-13(22)12(21)11(5-20)24-15/h2-3,11-13,15,20-22H,5H2,1H3/t11-,12-,13-,15-/m1/s1

InChIKey

IKGHOWMVAPWZBV-RGCMKSIDSA-N

Compound name

5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-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]+	373.03526	180.7
[M+Na]+	395.01720	195.1
[M-H]-	371.02070	183.8
[M+NH4]+	390.06180	193.8
[M+K]+	410.99114	187.8
[M+H-H2O]+	355.02524	170.3
[M+HCOO]-	417.02618	186.8
[M+CH3COO]-	431.04183	217.6
[M+Na-2H]-	393.00265	178.4
[M]+	372.02743	182.2
[M]-	372.02853	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.03526

180.7

[M+Na]+

395.01720

195.1

[M-H]-

371.02070

183.8

[M+NH4]+

390.06180

193.8

[M+K]+

410.99114

187.8

[M+H-H2O]+

355.02524

170.3

[M+HCOO]-

417.02618

186.8

[M+CH3COO]-

431.04183

217.6

[M+Na-2H]-

393.00265

178.4

[M]+

372.02743

182.2

[M]-

372.02853

182.2

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

Schembl1627706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe