CID 11095820

2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde

Structural Information

Molecular Formula
C11H12O4
SMILES
CC1=C(C=C(C(=C1O)C=O)CC(=O)C)O
InChI
InChI=1S/C11H12O4/c1-6(13)3-8-4-10(14)7(2)11(15)9(8)5-12/h4-5,14-15H,3H2,1-2H3
InChIKey
NYFZWIIIOFTTKN-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

70
Patents

208.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 141.3
[M+Na]+ 231.06278 150.9
[M-H]- 207.06628 143.4
[M+NH4]+ 226.10738 159.7
[M+K]+ 247.03672 148.3
[M+H-H2O]+ 191.07082 136.4
[M+HCOO]- 253.07176 162.5
[M+CH3COO]- 267.08741 184.4
[M+Na-2H]- 229.04823 143.7
[M]+ 208.07301 143.6
[M]- 208.07411 143.6
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