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

3030
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 192.1
[M+Na]+ 433.10802 204.6
[M-H]- 409.11152 202.9
[M+NH4]+ 428.15262 208.4
[M+K]+ 449.08196 200.0
[M+H-H2O]+ 393.11606 186.3
[M+HCOO]- 455.11700 206.4
[M+CH3COO]- 469.13265 203.9
[M+Na-2H]- 431.09347 193.4
[M]+ 410.11825 199.5
[M]- 410.11935 199.5
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