CID 39809

50835-99-9

Structural Information

Molecular Formula
C14H12O4
SMILES
CC1(OC2=CC3=CC=CC=C3C=C2O1)CC(=O)O
InChI
InChI=1S/C14H12O4/c1-14(8-13(15)16)17-11-6-9-4-2-3-5-10(9)7-12(11)18-14/h2-7H,8H2,1H3,(H,15,16)
InChIKey
RVGMFKLEXMKLDX-UHFFFAOYSA-N
Compound name
2-(2-methylbenzo[f][1,3]benzodioxol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.07356 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08084 151.1
[M+Na]+ 267.06278 160.5
[M-H]- 243.06628 157.0
[M+NH4]+ 262.10738 171.1
[M+K]+ 283.03672 159.5
[M+H-H2O]+ 227.07082 146.2
[M+HCOO]- 289.07176 169.6
[M+CH3COO]- 303.08741 164.5
[M+Na-2H]- 265.04823 159.0
[M]+ 244.07301 154.6
[M]- 244.07411 154.6
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

No patent data available for this compound.