CID 20507

4442-72-2

Structural Information

Molecular Formula
C10H10O4
SMILES
CC1(OC2=CC=CC=C2O1)CC(=O)O
InChI
InChI=1S/C10H10O4/c1-10(6-9(11)12)13-7-4-2-3-5-8(7)14-10/h2-5H,6H2,1H3,(H,11,12)
InChIKey
KBBSSMZKVMEGDK-UHFFFAOYSA-N
Compound name
2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

194.0579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 137.7
[M+Na]+ 217.047118 146.5
[M-H]- 193.050624 142.6
[M+NH4]+ 212.091723 158.6
[M+K]+ 233.021058 147.0
[M+H-H2O]+ 177.055160 133.6
[M+HCOO]- 239.056101 157.8
[M+CH3COO]- 253.071751 178.6
[M+Na-2H]- 215.032566 145.8
[M]+ 194.05735142 140.7
[M]- 194.05844858 140.7
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