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

71
Patents

180.04225 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.049526 133.1
[M+Na]+ 203.031468 142.4
[M-H]- 179.034974 138.3
[M+NH4]+ 198.076073 152.9
[M+K]+ 219.005408 142.9
[M+H-H2O]+ 163.039510 128.9
[M+HCOO]- 225.040451 153.6
[M+CH3COO]- 239.056101 177.2
[M+Na-2H]- 201.016916 140.0
[M]+ 180.04170142 135.8
[M]- 180.04279858 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