CID 13308867

1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)C)O
InChI
InChI=1S/C13H16O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-8,15H,6H2,1-3H3
InChIKey
SXPHHWILAWXFLE-UHFFFAOYSA-N
Compound name
1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

220.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 148.2
[M+Na]+ 243.09916 155.1
[M-H]- 219.10266 150.7
[M+NH4]+ 238.14376 166.1
[M+K]+ 259.07310 153.3
[M+H-H2O]+ 203.10720 142.7
[M+HCOO]- 265.10814 168.1
[M+CH3COO]- 279.12379 190.1
[M+Na-2H]- 241.08461 148.9
[M]+ 220.10939 149.6
[M]- 220.11049 149.6
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