CID 12914228

80813-10-1

Structural Information

Molecular Formula
C13H16O3
SMILES
C1COCCC1(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H16O3/c14-12(15)10-13(6-8-16-9-7-13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)
InChIKey
UEYWRVYUSMTFLH-UHFFFAOYSA-N
Compound name
2-(4-phenyloxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

220.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 149.6
[M+Na]+ 243.099158 154.1
[M-H]- 219.102664 154.8
[M+NH4]+ 238.143763 167.2
[M+K]+ 259.073098 153.0
[M+H-H2O]+ 203.107200 143.1
[M+HCOO]- 265.108141 167.5
[M+CH3COO]- 279.123791 183.2
[M+Na-2H]- 241.084606 155.5
[M]+ 220.10939142 146.1
[M]- 220.11048858 146.1
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