CID 159846

Baldrinal

Structural Information

Molecular Formula
C12H10O4
SMILES
CC(=O)OCC1=COC=C2C1=CC=C2C=O
InChI
InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3
InChIKey
QIUOVIRIFZOCLL-UHFFFAOYSA-N
Compound name
(7-formylcyclopenta[c]pyran-4-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

27
Patents

218.0579 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.065176 144.0
[M+Na]+ 241.047118 153.6
[M-H]- 217.050624 149.8
[M+NH4]+ 236.091723 164.3
[M+K]+ 257.021058 152.7
[M+H-H2O]+ 201.055160 138.7
[M+HCOO]- 263.056101 167.6
[M+CH3COO]- 277.071751 186.7
[M+Na-2H]- 239.032566 149.8
[M]+ 218.05735142 149.6
[M]- 218.05844858 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe