CID 361682

Nsc624900

Structural Information

Molecular Formula
C14H14O3
SMILES
C1CC2=C3C(=CC=C2)OC=C3C1CCC(=O)O
InChI
InChI=1S/C14H14O3/c15-13(16)7-6-9-4-5-10-2-1-3-12-14(10)11(9)8-17-12/h1-3,8-9H,4-7H2,(H,15,16)
InChIKey
UGOKXWIGENSUOJ-UHFFFAOYSA-N
Compound name
3-(2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.0943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 148.9
[M+Na]+ 253.08352 157.1
[M-H]- 229.08702 153.1
[M+NH4]+ 248.12812 169.2
[M+K]+ 269.05746 154.5
[M+H-H2O]+ 213.09156 143.5
[M+HCOO]- 275.09250 168.2
[M+CH3COO]- 289.10815 161.8
[M+Na-2H]- 251.06897 155.2
[M]+ 230.09375 151.8
[M]- 230.09485 151.8
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.