CID 3055067

71980-71-7

Structural Information

Molecular Formula
C21H15ClO4
SMILES
C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Cl)OC(O2)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H15ClO4/c22-16-11-12-18-17(13-16)21(14-7-3-1-4-8-14,15-9-5-2-6-10-15)26-20(25-18)19(23)24/h1-13,20H,(H,23,24)
InChIKey
FRDQBRUHJIBSMD-UHFFFAOYSA-N
Compound name
6-chloro-4,4-diphenyl-1,3-benzodioxine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

366.0659 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07318 184.4
[M+Na]+ 389.05512 192.8
[M-H]- 365.05862 194.9
[M+NH4]+ 384.09972 196.6
[M+K]+ 405.02906 189.3
[M+H-H2O]+ 349.06316 175.7
[M+HCOO]- 411.06410 196.6
[M+CH3COO]- 425.07975 195.0
[M+Na-2H]- 387.04057 190.1
[M]+ 366.06535 186.9
[M]- 366.06645 186.9
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

patents stripe