CID 119618

27738-46-1

Structural Information

Molecular Formula
C9H8O5
SMILES
C1OC2=C(O1)C=C(C=C2)C(C(=O)O)O
InChI
InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)
InChIKey
CLUJFRCEPFNVHW-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
Patents

196.03717 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 137.2
[M+Na]+ 219.02639 144.5
[M-H]- 195.02989 140.6
[M+NH4]+ 214.07099 155.1
[M+K]+ 235.00033 145.3
[M+H-H2O]+ 179.03443 132.6
[M+HCOO]- 241.03537 155.3
[M+CH3COO]- 255.05102 176.8
[M+Na-2H]- 217.01184 143.1
[M]+ 196.03662 138.4
[M]- 196.03772 138.4
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