PubChemLite - 34722-90-2 (C27H28Br2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C(=C1Br)O)C(C)C)C(=C2C=C(C(=O)C(=C2C)Br)C(C)C)C3=CC=CC=C3S(=O)(=O)O

InChI

InChI=1S/C27H28Br2O5S/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6/h7-14,30H,1-6H3,(H,32,33,34)

InChIKey

WXPNWDZVBHQEAA-UHFFFAOYSA-N

Compound name

2-[(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic 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]+	623.00972	200.0
[M+Na]+	644.99166	207.3
[M-H]-	620.99516	208.7
[M+NH4]+	640.03626	207.9
[M+K]+	660.96560	191.5
[M+H-H2O]+	604.99970	205.9
[M+HCOO]-	667.00064	203.6
[M+CH3COO]-	681.01629	249.2
[M+Na-2H]-	642.97711	196.3
[M]+	622.00189	235.6
[M]-	622.00299	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.00972

200.0

[M+Na]+

644.99166

207.3

[M-H]-

620.99516

208.7

[M+NH4]+

640.03626

207.9

[M+K]+

660.96560

191.5

[M+H-H2O]+

604.99970

205.9

[M+HCOO]-

667.00064

203.6

[M+CH3COO]-

681.01629

249.2

[M+Na-2H]-

642.97711

196.3

[M]+

622.00189

235.6

[M]-

622.00299

235.6

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

34722-90-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe