CID 3055066

71980-70-6

Structural Information

Molecular Formula
C22H17ClO4
SMILES
COC(=O)C1OC2=C(C=C(C=C2)Cl)C(O1)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H17ClO4/c1-25-20(24)21-26-19-13-12-17(23)14-18(19)22(27-21,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,21H,1H3
InChIKey
YXIZLTCMUGZNSB-UHFFFAOYSA-N
Compound name
methyl 6-chloro-4,4-diphenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

380.08154 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.08882 189.4
[M+Na]+ 403.07076 197.8
[M-H]- 379.07426 201.0
[M+NH4]+ 398.11536 201.7
[M+K]+ 419.04470 194.9
[M+H-H2O]+ 363.07880 180.0
[M+HCOO]- 425.07974 202.6
[M+CH3COO]- 439.09539 200.1
[M+Na-2H]- 401.05621 194.8
[M]+ 380.08099 193.7
[M]- 380.08209 193.7
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

patents stripe