CID 162702098

Bfy-4

Structural Information

Molecular Formula
C12H14O5
SMILES
CC1=C(C=C(C(=C1O)C=O)CC(=O)CO)OC
InChI
InChI=1S/C12H14O5/c1-7-11(17-2)4-8(3-9(15)5-13)10(6-14)12(7)16/h4,6,13,16H,3,5H2,1-2H3
InChIKey
DWAASDREHNIBNH-UHFFFAOYSA-N
Compound name
2-hydroxy-6-(3-hydroxy-2-oxopropyl)-4-methoxy-3-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

238.08412 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09140 148.8
[M+Na]+ 261.07334 157.7
[M-H]- 237.07684 150.6
[M+NH4]+ 256.11794 165.8
[M+K]+ 277.04728 155.6
[M+H-H2O]+ 221.08138 143.4
[M+HCOO]- 283.08232 169.8
[M+CH3COO]- 297.09797 189.6
[M+Na-2H]- 259.05879 150.7
[M]+ 238.08357 152.9
[M]- 238.08467 152.9
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

patents stripe