PubChemLite - Einecs 276-447-2 (C30H24Cl2N2O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)S(=O)(=O)O)C)NC2=C3C(=C(C=C2)NC4=C(C=CC(=C4C)S(=O)(=O)O)C)C(=O)C5=CC(=C(C=C5C3=O)Cl)Cl

InChI

InChI=1S/C30H24Cl2N2O8S2/c1-13-5-9-23(43(37,38)39)15(3)27(13)33-21-7-8-22(34-28-14(2)6-10-24(16(28)4)44(40,41)42)26-25(21)29(35)17-11-19(31)20(32)12-18(17)30(26)36/h5-12,33-34H,1-4H3,(H,37,38,39)(H,40,41,42)

InChIKey

CHVFVGBVVVTYNJ-UHFFFAOYSA-N

Compound name

3-[[6,7-dichloro-4-(2,6-dimethyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-dimethylbenzenesulfonic 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]+	675.04238	244.6
[M+Na]+	697.02432	252.5
[M-H]-	673.02782	252.6
[M+NH4]+	692.06892	246.7
[M+K]+	712.99826	247.7
[M+H-H2O]+	657.03236	238.3
[M+HCOO]-	719.03330	241.4
[M+CH3COO]-	733.04895	272.0
[M+Na-2H]-	695.00977	248.6
[M]+	674.03455	256.1
[M]-	674.03565	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.04238

244.6

[M+Na]+

697.02432

252.5

[M-H]-

673.02782

252.6

[M+NH4]+

692.06892

246.7

[M+K]+

712.99826

247.7

[M+H-H2O]+

657.03236

238.3

[M+HCOO]-

719.03330

241.4

[M+CH3COO]-

733.04895

272.0

[M+Na-2H]-

695.00977

248.6

[M]+

674.03455

256.1

[M]-

674.03565

256.1

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

Einecs 276-447-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe