CID 11830590

2-phenylpropan-2-yl 2-methylpropanoate

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

0
References

148
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 147.3
[M+Na]+ 229.119898 153.3
[M-H]- 205.123404 150.7
[M+NH4]+ 224.164503 166.3
[M+K]+ 245.093838 152.3
[M+H-H2O]+ 189.127940 141.7
[M+HCOO]- 251.128881 167.7
[M+CH3COO]- 265.144531 187.9
[M+Na-2H]- 227.105346 151.7
[M]+ 206.13013142 149.1
[M]- 206.13122858 149.1
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