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
2
Annotation Hits

6
References

0
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 186.9
[M+Na]+ 405.07672 194.6
[M-H]- 381.08022 194.5
[M+NH4]+ 400.12132 197.5
[M+K]+ 421.05066 188.6
[M+H-H2O]+ 365.08476 179.0
[M+HCOO]- 427.08570 199.8
[M+CH3COO]- 441.10135 212.6
[M+Na-2H]- 403.06217 186.5
[M]+ 382.08695 188.1
[M]- 382.08805 188.1
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.