CID 11629757

877171-11-4

Structural Information

Molecular Formula
C10H10O4
SMILES
C[C@@H](C1=CC2=C(C=C1)OCO2)C(=O)O
InChI
InChI=1S/C10H10O4/c1-6(10(11)12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKey
VUNWUTPFVAAMOC-LURJTMIESA-N
Compound name
(2S)-2-(1,3-benzodioxol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

194.0579 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 138.9
[M+Na]+ 217.047118 146.4
[M-H]- 193.050624 143.5
[M+NH4]+ 212.091723 157.7
[M+K]+ 233.021058 147.2
[M+H-H2O]+ 177.055160 134.2
[M+HCOO]- 239.056101 158.0
[M+CH3COO]- 253.071751 180.0
[M+Na-2H]- 215.032566 144.6
[M]+ 194.05735142 140.9
[M]- 194.05844858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.