CID 67172

Xylenol blue

Structural Information

Molecular Formula

C₂₃H₂₂O₅S

SMILES

CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C(=C4)C)O)C

InChI

InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3

InChIKey

MGUKYHHAGPFJMC-UHFFFAOYSA-N

Compound name

4-[3-(4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2,5-dimethylphenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3419
Patents: 410.1188 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

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]+	411.126076	192.1
[M+Na]+	433.108018	204.6
[M-H]-	409.111524	202.9
[M+NH4]+	428.152623	208.4
[M+K]+	449.081958	200.0
[M+H-H2O]+	393.116060	186.3
[M+HCOO]-	455.117001	206.4
[M+CH3COO]-	469.132651	203.9
[M+Na-2H]-	431.093466	193.4
[M]+	410.11825142	199.5
[M]-	410.11934858	199.5

Literature stripe

literature stripe

Patent stripe

patents stripe