CID 11052552

7168-93-6

Structural Information

Molecular Formula
C9H8O5
SMILES
COC1=CC2=C(C=C1C(=O)O)OCO2
InChI
InChI=1S/C9H8O5/c1-12-6-3-8-7(13-4-14-8)2-5(6)9(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKey
KISJQBUVHAHZFD-UHFFFAOYSA-N
Compound name
6-methoxy-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

196.03717 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 135.7
[M+Na]+ 219.02639 144.7
[M-H]- 195.02989 140.8
[M+NH4]+ 214.07099 154.7
[M+K]+ 235.00033 145.9
[M+H-H2O]+ 179.03443 131.2
[M+HCOO]- 241.03537 156.4
[M+CH3COO]- 255.05102 179.5
[M+Na-2H]- 217.01184 142.7
[M]+ 196.03662 139.9
[M]- 196.03772 139.9
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