CID 30798

2-phenyl-1,3-benzodioxole-2-acetic acid

Structural Information

Molecular Formula
C15H12O4
SMILES
C1=CC=C(C=C1)C2(OC3=CC=CC=C3O2)CC(=O)O
InChI
InChI=1S/C15H12O4/c16-14(17)10-15(11-6-2-1-3-7-11)18-12-8-4-5-9-13(12)19-15/h1-9H,10H2,(H,16,17)
InChIKey
UDLZAJCBAVDAGR-UHFFFAOYSA-N
Compound name
2-(2-phenyl-1,3-benzodioxol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

256.07355 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.080826 155.0
[M+Na]+ 279.062768 163.1
[M-H]- 255.066274 162.9
[M+NH4]+ 274.107373 172.9
[M+K]+ 295.036708 162.1
[M+H-H2O]+ 239.070810 149.1
[M+HCOO]- 301.071751 174.9
[M+CH3COO]- 315.087401 168.0
[M+Na-2H]- 277.048216 162.3
[M]+ 256.07300142 157.2
[M]- 256.07409858 157.2
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