CID 5319189

Magnaldehyde d

Structural Information

Molecular Formula
C16H14O3
SMILES
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=O)O
InChI
InChI=1S/C16H14O3/c1-2-3-11-4-6-15(18)13(8-11)14-9-12(10-17)5-7-16(14)19/h2,4-10,18-19H,1,3H2
InChIKey
KDWYPRNOEMXUNA-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

254.0943 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 156.0
[M+Na]+ 277.08352 165.0
[M-H]- 253.08702 160.8
[M+NH4]+ 272.12812 172.1
[M+K]+ 293.05746 159.6
[M+H-H2O]+ 237.09156 149.3
[M+HCOO]- 299.09250 177.7
[M+CH3COO]- 313.10815 192.2
[M+Na-2H]- 275.06897 159.3
[M]+ 254.09375 156.6
[M]- 254.09485 156.6
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