CID 688711

3-formyl-6-isopropylchromone

Structural Information

Molecular Formula
C13H12O3
SMILES
CC(C)C1=CC2=C(C=C1)OC=C(C2=O)C=O
InChI
InChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3
InChIKey
FRRYMYQANNFABF-UHFFFAOYSA-N
Compound name
4-oxo-6-propan-2-ylchromene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

618
Patents

216.07864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 143.0
[M+Na]+ 239.06786 153.2
[M-H]- 215.07136 149.1
[M+NH4]+ 234.11246 161.9
[M+K]+ 255.04180 151.6
[M+H-H2O]+ 199.07590 137.0
[M+HCOO]- 261.07684 165.3
[M+CH3COO]- 275.09249 189.7
[M+Na-2H]- 237.05331 150.0
[M]+ 216.07809 147.3
[M]- 216.07919 147.3
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