CID 64810

3-(3,4-methylenedioxyphenyl)propionic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
C1OC2=C(O1)C=C(C=C2)CCC(=O)O
InChI
InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
InChIKey
UIYJGLLTSVRSBM-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

463
Patents

194.0579 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 138.3
[M+Na]+ 217.04712 146.1
[M-H]- 193.05062 142.8
[M+NH4]+ 212.09172 157.2
[M+K]+ 233.02106 146.4
[M+H-H2O]+ 177.05516 133.5
[M+HCOO]- 239.05610 158.4
[M+CH3COO]- 253.07175 179.0
[M+Na-2H]- 215.03257 145.2
[M]+ 194.05735 140.9
[M]- 194.05845 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe