CID 371694

Nsc646144

Structural Information

Molecular Formula
C12H12O4
SMILES
CC(=O)C1=C(C=CC2=C1CC(O2)CC=O)O
InChI
InChI=1S/C12H12O4/c1-7(14)12-9-6-8(4-5-13)16-11(9)3-2-10(12)15/h2-3,5,8,15H,4,6H2,1H3
InChIKey
IOCACIKXLSCBKU-UHFFFAOYSA-N
Compound name
2-(4-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 145.3
[M+Na]+ 243.06278 154.3
[M-H]- 219.06628 149.7
[M+NH4]+ 238.10738 165.0
[M+K]+ 259.03672 152.6
[M+H-H2O]+ 203.07082 140.6
[M+HCOO]- 265.07176 165.9
[M+CH3COO]- 279.08741 186.5
[M+Na-2H]- 241.04823 149.1
[M]+ 220.07301 148.1
[M]- 220.07411 148.1
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

No patent data available for this compound.