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

142
Patents

194.0579 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 138.9
[M+Na]+ 217.04712 146.4
[M-H]- 193.05062 143.5
[M+NH4]+ 212.09172 157.7
[M+K]+ 233.02106 147.2
[M+H-H2O]+ 177.05516 134.2
[M+HCOO]- 239.05610 158.0
[M+CH3COO]- 253.07175 180.0
[M+Na-2H]- 215.03257 144.6
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.