CID 21881614

Alpha-monobenzoyl glycerol

Structural Information

Molecular Formula
C10H12O4
SMILES
C1=CC=C(C=C1)C(=O)C(C(CO)O)O
InChI
InChI=1S/C10H12O4/c11-6-8(12)10(14)9(13)7-4-2-1-3-5-7/h1-5,8,10-12,14H,6H2
InChIKey
NHBBMIUHRSFGLG-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxy-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

4633
Patents

196.07356 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 142.2
[M+Na]+ 219.06278 147.1
[M-H]- 195.06628 141.5
[M+NH4]+ 214.10738 158.9
[M+K]+ 235.03672 145.3
[M+H-H2O]+ 179.07082 136.7
[M+HCOO]- 241.07176 159.9
[M+CH3COO]- 255.08741 176.7
[M+Na-2H]- 217.04823 144.5
[M]+ 196.07301 139.9
[M]- 196.07411 139.9
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