PubChemLite - 72152-61-5 (C23H18Br2N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1Br)C)Br)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O

InChI

InChI=1S/C23H18Br2N2O5S/c1-9-18(24)10(2)21(11(3)19(9)25)27-14-8-15(33(30,31)32)20(26)17-16(14)22(28)12-6-4-5-7-13(12)23(17)29/h4-8,27H,26H2,1-3H3,(H,30,31,32)

InChIKey

SRCMJMDUUVPZJF-UHFFFAOYSA-N

Compound name

1-amino-4-(3,5-dibromo-2,4,6-trimethylanilino)-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]+	592.93758	193.0
[M+Na]+	614.91952	202.4
[M-H]-	590.92302	201.3
[M+NH4]+	609.96412	203.0
[M+K]+	630.89346	186.6
[M+H-H2O]+	574.92756	197.6
[M+HCOO]-	636.92850	199.8
[M+CH3COO]-	650.94415	250.4
[M+Na-2H]-	612.90497	195.5
[M]+	591.92975	228.7
[M]-	591.93085	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.93758

193.0

[M+Na]+

614.91952

202.4

[M-H]-

590.92302

201.3

[M+NH4]+

609.96412

203.0

[M+K]+

630.89346

186.6

[M+H-H2O]+

574.92756

197.6

[M+HCOO]-

636.92850

199.8

[M+CH3COO]-

650.94415

250.4

[M+Na-2H]-

612.90497

195.5

[M]+

591.92975

228.7

[M]-

591.93085

228.7

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

72152-61-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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