CID 3070543

Brn 5110257

Structural Information

Molecular Formula
C18H17ClO4
SMILES
CCOC(=O)[C@H]1OC2=C(C=C(C=C2)Cl)[C@](O1)(C)C3=CC=CC=C3
InChI
InChI=1S/C18H17ClO4/c1-3-21-16(20)17-22-15-10-9-13(19)11-14(15)18(2,23-17)12-7-5-4-6-8-12/h4-11,17H,3H2,1-2H3/t17-,18-/m0/s1
InChIKey
BYSUSVMYOUNXLV-ROUUACIJSA-N
Compound name
ethyl (2S,4S)-6-chloro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.08154 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08882 174.9
[M+Na]+ 355.07076 183.7
[M-H]- 331.07426 183.8
[M+NH4]+ 350.11536 189.9
[M+K]+ 371.04470 181.8
[M+H-H2O]+ 315.07880 167.8
[M+HCOO]- 377.07974 188.4
[M+CH3COO]- 391.09539 207.1
[M+Na-2H]- 353.05621 180.7
[M]+ 332.08099 180.6
[M]- 332.08209 180.6
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.