CID 3843600

M-cresol purple sodium salt

Structural Information

Molecular Formula
C21H18O5S
SMILES
CC1=CC(=O)C=CC1=C(C2=C(C=C(C=C2)O)C)C3=CC=CC=C3S(=O)(=O)O
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/h3-12,22H,1-2H3,(H,24,25,26)
InChIKey
APQRURLENAYZRH-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

91
Patents

382.0875 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09478 187.5
[M+Na]+ 405.07672 201.2
[M+NH4]+ 400.12132 193.4
[M+K]+ 421.05066 193.5
[M-H]- 381.08022 191.2
[M+Na-2H]- 403.06217 195.0
[M]+ 382.08695 191.0
[M]- 382.08805 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.