PubChemLite - C.i. mordant blue 3 (C23H18O9S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(=O)O)/C(=C\2/C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O

InChI

InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14+

InChIKey

KXOWVZNVTQLQPD-XMHGGMMESA-N

Compound name

5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic 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]+	471.07442	201.3
[M+Na]+	493.05636	206.6
[M-H]-	469.05986	206.1
[M+NH4]+	488.10096	206.1
[M+K]+	509.03030	202.9
[M+H-H2O]+	453.06440	193.5
[M+HCOO]-	515.06534	209.2
[M+CH3COO]-	529.08099	227.5
[M+Na-2H]-	491.04181	197.7
[M]+	470.06659	203.5
[M]-	470.06769	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.07442

201.3

[M+Na]+

493.05636

206.6

[M-H]-

469.05986

206.1

[M+NH4]+

488.10096

206.1

[M+K]+

509.03030

202.9

[M+H-H2O]+

453.06440

193.5

[M+HCOO]-

515.06534

209.2

[M+CH3COO]-

529.08099

227.5

[M+Na-2H]-

491.04181

197.7

[M]+

470.06659

203.5

[M]-

470.06769

203.5

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

C.i. mordant blue 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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