CID 20486

Chlorophenol red

Structural Information

Molecular Formula
C19H12Cl2O5S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)O)Cl
InChI
InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
InChIKey
WWAABJGNHFGXSJ-UHFFFAOYSA-N
Compound name
2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

33
References

5300
Patents

421.97824 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.98552 186.9
[M+Na]+ 444.96746 200.6
[M-H]- 420.97096 197.2
[M+NH4]+ 440.01206 203.7
[M+K]+ 460.94140 194.5
[M+H-H2O]+ 404.97550 183.0
[M+HCOO]- 466.97644 193.5
[M+CH3COO]- 480.99209 198.7
[M+Na-2H]- 442.95291 190.2
[M]+ 421.97769 195.8
[M]- 421.97879 195.8
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