CID 95918

Tert-butyl 2-phenylpropionate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

206.13068 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 147.4
[M+Na]+ 229.119898 153.6
[M-H]- 205.123404 151.0
[M+NH4]+ 224.164503 166.6
[M+K]+ 245.093838 152.6
[M+H-H2O]+ 189.127940 141.9
[M+HCOO]- 251.128881 167.9
[M+CH3COO]- 265.144531 187.2
[M+Na-2H]- 227.105346 151.9
[M]+ 206.13013142 149.2
[M]- 206.13122858 149.2
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