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

1
Patents

256.07355 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08083 155.0
[M+Na]+ 279.06277 163.1
[M-H]- 255.06627 162.9
[M+NH4]+ 274.10737 172.9
[M+K]+ 295.03671 162.1
[M+H-H2O]+ 239.07081 149.1
[M+HCOO]- 301.07175 174.9
[M+CH3COO]- 315.08740 168.0
[M+Na-2H]- 277.04822 162.3
[M]+ 256.07300 157.2
[M]- 256.07410 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