PubChemLite - Einecs 264-800-3 (C26H16N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(C=C4)C5C(=O)C6=CC=CC=C6C5=O)S(=O)(=O)O

InChI

InChI=1S/C26H16N2O5S2/c1-13-6-9-20-24(25(13)35(31,32)33)34-26(28-20)15-8-10-18-14(12-15)7-11-19(27-18)21-22(29)16-4-2-3-5-17(16)23(21)30/h2-12,21H,1H3,(H,31,32,33)

InChIKey

VAKCCPVQFSLMDM-UHFFFAOYSA-N

Compound name

2-[2-(1,3-dioxoinden-2-yl)quinolin-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

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]+	501.05733	219.8
[M+Na]+	523.03927	232.8
[M-H]-	499.04277	230.3
[M+NH4]+	518.08387	231.1
[M+K]+	539.01321	225.8
[M+H-H2O]+	483.04731	214.5
[M+HCOO]-	545.04825	228.5
[M+CH3COO]-	559.06390	229.0
[M+Na-2H]-	521.02472	220.6
[M]+	500.04950	228.7
[M]-	500.05060	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.05733

219.8

[M+Na]+

523.03927

232.8

[M-H]-

499.04277

230.3

[M+NH4]+

518.08387

231.1

[M+K]+

539.01321

225.8

[M+H-H2O]+

483.04731

214.5

[M+HCOO]-

545.04825

228.5

[M+CH3COO]-

559.06390

229.0

[M+Na-2H]-

521.02472

220.6

[M]+

500.04950

228.7

[M]-

500.05060

228.7

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

Einecs 264-800-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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