CID 105595

1,1-dimethyl-2-phenylethyl propionate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCC(=O)OC(C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-4-12(14)15-13(2,3)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKey
BLKIYRRGHOQSPP-UHFFFAOYSA-N
Compound name
(2-methyl-1-phenylpropan-2-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

39
Patents

206.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 147.8
[M+Na]+ 229.119898 154.1
[M-H]- 205.123404 151.1
[M+NH4]+ 224.164503 166.9
[M+K]+ 245.093838 152.6
[M+H-H2O]+ 189.127940 142.0
[M+HCOO]- 251.128881 169.2
[M+CH3COO]- 265.144531 187.1
[M+Na-2H]- 227.105346 153.4
[M]+ 206.13013142 150.2
[M]- 206.13122858 150.2
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