CID 12637536

68281-27-6

Structural Information

Molecular Formula
C10H10O4
SMILES
CC1(COC2=CC=CC=C2O1)C(=O)O
InChI
InChI=1S/C10H10O4/c1-10(9(11)12)6-13-7-4-2-3-5-8(7)14-10/h2-5H,6H2,1H3,(H,11,12)
InChIKey
PNXYEGILYPEDQA-UHFFFAOYSA-N
Compound name
3-methyl-2H-1,4-benzodioxine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

194.0579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 137.5
[M+Na]+ 217.04712 145.5
[M-H]- 193.05062 142.2
[M+NH4]+ 212.09172 156.6
[M+K]+ 233.02106 146.3
[M+H-H2O]+ 177.05516 132.4
[M+HCOO]- 239.05610 155.5
[M+CH3COO]- 253.07175 179.1
[M+Na-2H]- 215.03257 147.1
[M]+ 194.05735 138.4
[M]- 194.05845 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

No literature data available for this compound.

Patent stripe

patents stripe