CID 495729

Nsc666856

Structural Information

Molecular Formula
C13H14O4
SMILES
CC(=O)C1=CC2=C(C=C1)OC(C2O)C(=C)CO
InChI
InChI=1S/C13H14O4/c1-7(6-14)13-12(16)10-5-9(8(2)15)3-4-11(10)17-13/h3-5,12-14,16H,1,6H2,2H3
InChIKey
YGRKPHJHMPSHAJ-UHFFFAOYSA-N
Compound name
1-[3-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0892 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 151.1
[M+Na]+ 257.07842 158.8
[M-H]- 233.08192 153.9
[M+NH4]+ 252.12302 169.3
[M+K]+ 273.05236 156.6
[M+H-H2O]+ 217.08646 146.5
[M+HCOO]- 279.08740 168.7
[M+CH3COO]- 293.10305 188.1
[M+Na-2H]- 255.06387 152.6
[M]+ 234.08865 151.7
[M]- 234.08975 151.7
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.