CID 113933

63834-66-2

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCC(=O)C1=CC=C(C=C1)OCC(CO)O
InChI
InChI=1S/C13H18O4/c1-2-3-13(16)10-4-6-12(7-5-10)17-9-11(15)8-14/h4-7,11,14-15H,2-3,8-9H2,1H3
InChIKey
OJSIHOCBTHOQJA-UHFFFAOYSA-N
Compound name
1-[4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12051 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 154.7
[M+Na]+ 261.10973 160.0
[M-H]- 237.11323 155.2
[M+NH4]+ 256.15433 170.9
[M+K]+ 277.08367 157.9
[M+H-H2O]+ 221.11777 148.5
[M+HCOO]- 283.11871 174.0
[M+CH3COO]- 297.13436 188.4
[M+Na-2H]- 259.09518 156.6
[M]+ 238.11996 156.5
[M]- 238.12106 156.5
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

No patent data available for this compound.