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

6
Patents

366.0659 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.073176 184.4
[M+Na]+ 389.055118 192.8
[M-H]- 365.058624 194.9
[M+NH4]+ 384.099723 196.6
[M+K]+ 405.029058 189.3
[M+H-H2O]+ 349.063160 175.7
[M+HCOO]- 411.064101 196.6
[M+CH3COO]- 425.079751 195.0
[M+Na-2H]- 387.040566 190.1
[M]+ 366.06535142 186.9
[M]- 366.06644858 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