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]+ 221.080836 145.3
[M+Na]+ 243.062778 154.3
[M-H]- 219.066284 149.7
[M+NH4]+ 238.107383 165.0
[M+K]+ 259.036718 152.6
[M+H-H2O]+ 203.070820 140.6
[M+HCOO]- 265.071761 165.9
[M+CH3COO]- 279.087411 186.5
[M+Na-2H]- 241.048226 149.1
[M]+ 220.07301142 148.1
[M]- 220.07410858 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.