CID 10943930

2-[(benzyloxy)methyl]-3,4-dihydro-2h-pyran-4-one

Structural Information

Molecular Formula
C13H14O3
SMILES
C1C(OC=CC1=O)COCC2=CC=CC=C2
InChI
InChI=1S/C13H14O3/c14-12-6-7-16-13(8-12)10-15-9-11-4-2-1-3-5-11/h1-7,13H,8-10H2
InChIKey
IRQQAWBBQRVPSH-UHFFFAOYSA-N
Compound name
2-(phenylmethoxymethyl)-2,3-dihydropyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

218.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 146.5
[M+Na]+ 241.08352 152.7
[M-H]- 217.08702 153.4
[M+NH4]+ 236.12812 163.2
[M+K]+ 257.05746 151.6
[M+H-H2O]+ 201.09156 139.2
[M+HCOO]- 263.09250 168.3
[M+CH3COO]- 277.10815 186.1
[M+Na-2H]- 239.06897 153.3
[M]+ 218.09375 147.0
[M]- 218.09485 147.0
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

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