CID 2752031

6-methyl-1,3-dioxaindane-5-carboxylic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
CC1=CC2=C(C=C1C(=O)O)OCO2
InChI
InChI=1S/C9H8O4/c1-5-2-7-8(13-4-12-7)3-6(5)9(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKey
GHJXEUAYEHDQSZ-UHFFFAOYSA-N
Compound name
6-methyl-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

180.04225 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 133.1
[M+Na]+ 203.03147 142.4
[M-H]- 179.03497 138.3
[M+NH4]+ 198.07607 152.9
[M+K]+ 219.00541 142.9
[M+H-H2O]+ 163.03951 128.9
[M+HCOO]- 225.04045 153.6
[M+CH3COO]- 239.05610 177.2
[M+Na-2H]- 201.01692 140.0
[M]+ 180.04170 135.8
[M]- 180.04280 135.8
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

patents stripe