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
2
Annotation Hits

0
References

2578
Patents

410.1188 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12608 192.5
[M+Na]+ 433.10802 207.9
[M+NH4]+ 428.15262 202.6
[M+K]+ 449.08196 197.3
[M-H]- 409.11152 199.0
[M+Na-2H]- 431.09347 201.7
[M]+ 410.11825 197.6
[M]- 410.11935 197.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe