CID 3070551

Brn 5119570

Structural Information

Molecular Formula
C18H15ClO4
SMILES
COC(=O)[C@H]1OC2=C(C=C(C=C2)Cl)[C@](O1)(C=C)C3=CC=CC=C3
InChI
InChI=1S/C18H15ClO4/c1-3-18(12-7-5-4-6-8-12)14-11-13(19)9-10-15(14)22-17(23-18)16(20)21-2/h3-11,17H,1H2,2H3/t17-,18-/m0/s1
InChIKey
JLOPOKSABGIKSW-ROUUACIJSA-N
Compound name
methyl (2S,4S)-6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0659 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07318 173.7
[M+Na]+ 353.05512 182.9
[M-H]- 329.05862 182.7
[M+NH4]+ 348.09972 188.8
[M+K]+ 369.02906 180.4
[M+H-H2O]+ 313.06316 166.7
[M+HCOO]- 375.06410 187.5
[M+CH3COO]- 389.07975 206.4
[M+Na-2H]- 351.04057 179.6
[M]+ 330.06535 178.8
[M]- 330.06645 178.8
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.