CID 73030

M-cresol purple

Structural Information

Molecular Formula
C21H18O5S
SMILES
CC1=C(C=CC(=C1)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C=C4)O)C
InChI
InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3
InChIKey
OLQIKGSZDTXODA-UHFFFAOYSA-N
Compound name
4-[3-(4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

15
References

3625
Patents

382.0875 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09478 185.3
[M+Na]+ 405.07672 197.2
[M-H]- 381.08022 195.8
[M+NH4]+ 400.12132 202.2
[M+K]+ 421.05066 192.7
[M+H-H2O]+ 365.08476 179.3
[M+HCOO]- 427.08570 200.4
[M+CH3COO]- 441.10135 197.2
[M+Na-2H]- 403.06217 188.5
[M]+ 382.08695 191.2
[M]- 382.08805 191.2
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