CID 102207

Tert-butyl 3-phenylprop-2-eneperoxoate

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(C)(C)OOC(=O)C=CC1=CC=CC=C1
InChI
InChI=1S/C13H16O3/c1-13(2,3)16-15-12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKey
BPCBXWVRESTYBG-UHFFFAOYSA-N
Compound name
tert-butyl 3-phenylprop-2-eneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

220.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 150.0
[M+Na]+ 243.099158 156.7
[M-H]- 219.102664 153.4
[M+NH4]+ 238.143763 168.5
[M+K]+ 259.073098 155.1
[M+H-H2O]+ 203.107200 144.2
[M+HCOO]- 265.108141 171.9
[M+CH3COO]- 279.123791 186.8
[M+Na-2H]- 241.084606 155.7
[M]+ 220.10939142 153.0
[M]- 220.11048858 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe