PubChemLite - 10241-20-0 (C17H10Cl3NO8S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1C(=C(S2)C3=C(C4=C(N3)C(=CC(=C4)Cl)Cl)OS(=O)(=O)O)OS(=O)(=O)O)Cl

InChI

InChI=1S/C17H10Cl3NO8S3/c1-6-2-7(18)5-11-12(6)16(29-32(25,26)27)17(30-11)14-15(28-31(22,23)24)9-3-8(19)4-10(20)13(9)21-14/h2-5,21H,1H3,(H,22,23,24)(H,25,26,27)

InChIKey

OJAOQBYUGRJKJL-UHFFFAOYSA-N

Compound name

[6-chloro-2-(5,7-dichloro-3-sulfooxy-1H-indol-2-yl)-4-methyl-1-benzothiophen-3-yl] hydrogen sulfate

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]+	557.87068	215.9
[M+Na]+	579.85262	228.3
[M-H]-	555.85612	221.0
[M+NH4]+	574.89722	226.1
[M+K]+	595.82656	222.8
[M+H-H2O]+	539.86066	217.1
[M+HCOO]-	601.86160	207.8
[M+CH3COO]-	615.87725	230.3
[M+Na-2H]-	577.83807	219.4
[M]+	556.86285	229.6
[M]-	556.86395	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.87068

215.9

[M+Na]+

579.85262

228.3

[M-H]-

555.85612

221.0

[M+NH4]+

574.89722

226.1

[M+K]+

595.82656

222.8

[M+H-H2O]+

539.86066

217.1

[M+HCOO]-

601.86160

207.8

[M+CH3COO]-

615.87725

230.3

[M+Na-2H]-

577.83807

219.4

[M]+

556.86285

229.6

[M]-

556.86395

229.6

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

10241-20-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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