CID 137628353

2,4-dihydroxy-3,5-dimethyl-6-[(2s)-3-oxobutan-2-yl]benzaldehyde

Structural Information

Molecular Formula
C13H16O4
SMILES
CC1=C(C(=C(C(=C1O)C)O)C=O)[C@H](C)C(=O)C
InChI
InChI=1S/C13H16O4/c1-6(9(4)15)11-7(2)12(16)8(3)13(17)10(11)5-14/h5-6,16-17H,1-4H3/t6-/m1/s1
InChIKey
CBUOBMSAFIYYEJ-ZCFIWIBFSA-N
Compound name
2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.10486 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 149.1
[M+Na]+ 259.094078 158.4
[M-H]- 235.097584 151.2
[M+NH4]+ 254.138683 166.5
[M+K]+ 275.068018 156.1
[M+H-H2O]+ 219.102120 144.2
[M+HCOO]- 281.103061 168.6
[M+CH3COO]- 295.118711 192.8
[M+Na-2H]- 257.079526 148.6
[M]+ 236.10431142 151.9
[M]- 236.10540858 151.9
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

No patent data available for this compound.