PubChemLite - Einecs 265-515-7 (C26H22BrN3O9S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1NC(=O)C(=C)Br)C)S(=O)(=O)O)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O

InChI

InChI=1S/C26H22BrN3O9S2/c1-10-21(11(2)25(41(37,38)39)12(3)22(10)30-26(33)13(4)27)29-16-9-17(40(34,35)36)20(28)19-18(16)23(31)14-7-5-6-8-15(14)24(19)32/h5-9,29H,4,28H2,1-3H3,(H,30,33)(H,34,35,36)(H,37,38,39)

InChIKey

BOOQPOGRIKPYDF-UHFFFAOYSA-N

Compound name

1-amino-4-[3-(2-bromoprop-2-enoylamino)-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-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]+	664.00538	216.8
[M+Na]+	685.98732	222.5
[M-H]-	661.99082	221.6
[M+NH4]+	681.03192	219.9
[M+K]+	701.96126	211.2
[M+H-H2O]+	645.99536	213.7
[M+HCOO]-	707.99630	218.4
[M+CH3COO]-	722.01195	267.8
[M+Na-2H]-	683.97277	222.7
[M]+	662.99755	238.1
[M]-	662.99865	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.00538

216.8

[M+Na]+

685.98732

222.5

[M-H]-

661.99082

221.6

[M+NH4]+

681.03192

219.9

[M+K]+

701.96126

211.2

[M+H-H2O]+

645.99536

213.7

[M+HCOO]-

707.99630

218.4

[M+CH3COO]-

722.01195

267.8

[M+Na-2H]-

683.97277

222.7

[M]+

662.99755

238.1

[M]-

662.99865

238.1

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

Einecs 265-515-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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