CID 3042402

Propionic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-hydroxy-3-sulfophenyl ester, calcium salt (2:1)

Structural Information

Molecular Formula
C16H15ClO7S
SMILES
CC(C)(C(=O)OC1=CC(=C(C=C1)O)S(=O)(=O)O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H15ClO7S/c1-16(2,24-11-5-3-10(17)4-6-11)15(19)23-12-7-8-13(18)14(9-12)25(20,21)22/h3-9,18H,1-2H3,(H,20,21,22)
InChIKey
KRRVDTQGJMLEBI-UHFFFAOYSA-N
Compound name
5-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0227 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.02998 180.0
[M+Na]+ 409.01192 188.0
[M-H]- 385.01542 185.0
[M+NH4]+ 404.05652 191.5
[M+K]+ 424.98586 184.1
[M+H-H2O]+ 369.01996 174.4
[M+HCOO]- 431.02090 189.1
[M+CH3COO]- 445.03655 207.7
[M+Na-2H]- 406.99737 183.4
[M]+ 386.02215 187.9
[M]- 386.02325 187.9
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.