CID 206209

4-(1,3-dioxan-2-yl)benzeneacetic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
C1COC(OC1)C2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C12H14O4/c13-11(14)8-9-2-4-10(5-3-9)12-15-6-1-7-16-12/h2-5,12H,1,6-8H2,(H,13,14)
InChIKey
TYLYMTQVHRTRCO-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dioxan-2-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 148.0
[M+Na]+ 245.07842 152.9
[M-H]- 221.08192 154.0
[M+NH4]+ 240.12302 162.3
[M+K]+ 261.05236 153.3
[M+H-H2O]+ 205.08646 141.1
[M+HCOO]- 267.08740 165.5
[M+CH3COO]- 281.10305 184.2
[M+Na-2H]- 243.06387 153.6
[M]+ 222.08865 146.4
[M]- 222.08975 146.4
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

No patent data available for this compound.