CID 102555

Meprophendiol

Structural Information

Molecular Formula
C13H18O5
SMILES
CCC(=O)C1=CC(=C(C=C1)OCC(CO)O)OC
InChI
InChI=1S/C13H18O5/c1-3-11(16)9-4-5-12(13(6-9)17-2)18-8-10(15)7-14/h4-6,10,14-15H,3,7-8H2,1-2H3
InChIKey
SUTGJZFFEVGULT-UHFFFAOYSA-N
Compound name
1-[4-(2,3-dihydroxypropoxy)-3-methoxyphenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

254.11542 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.122696 156.7
[M+Na]+ 277.104638 162.7
[M-H]- 253.108144 157.5
[M+NH4]+ 272.149243 172.3
[M+K]+ 293.078578 161.3
[M+H-H2O]+ 237.112680 150.4
[M+HCOO]- 299.113621 176.1
[M+CH3COO]- 313.129271 191.8
[M+Na-2H]- 275.090086 158.0
[M]+ 254.11487142 160.3
[M]- 254.11596858 160.3
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