CID 101023

59354-71-1

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)C(=O)OC(C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C14H20O2/c1-11(2)13(15)16-14(3,4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKey
KOEHGIXXSWVEPT-UHFFFAOYSA-N
Compound name
(2-methyl-1-phenylpropan-2-yl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

55
Patents

220.14633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 152.0
[M+Na]+ 243.13555 157.6
[M-H]- 219.13905 155.3
[M+NH4]+ 238.18015 170.5
[M+K]+ 259.10949 156.4
[M+H-H2O]+ 203.14359 146.2
[M+HCOO]- 265.14453 172.1
[M+CH3COO]- 279.16018 190.9
[M+Na-2H]- 241.12100 155.9
[M]+ 220.14578 154.2
[M]- 220.14688 154.2
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