CID 15008

1421-63-2

Structural Information

Molecular Formula
C10H12O4
SMILES
CCCC(=O)C1=CC(=C(C=C1O)O)O
InChI
InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
InChIKey
SRUQARLMFOLRDN-UHFFFAOYSA-N
Compound name
1-(2,4,5-trihydroxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2440
References

3175
Patents

196.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 140.1
[M+Na]+ 219.06278 148.3
[M-H]- 195.06628 140.4
[M+NH4]+ 214.10738 157.9
[M+K]+ 235.03672 145.7
[M+H-H2O]+ 179.07082 135.1
[M+HCOO]- 241.07176 159.8
[M+CH3COO]- 255.08741 178.5
[M+Na-2H]- 217.04823 142.9
[M]+ 196.07301 140.3
[M]- 196.07411 140.3
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