CID 24915

10094-34-5

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

1
References

3000
Patents

220.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 152.5
[M+Na]+ 243.13555 158.4
[M-H]- 219.13905 155.7
[M+NH4]+ 238.18015 171.0
[M+K]+ 259.10949 156.6
[M+H-H2O]+ 203.14359 146.6
[M+HCOO]- 265.14453 173.6
[M+CH3COO]- 279.16018 190.1
[M+Na-2H]- 241.12100 157.6
[M]+ 220.14578 155.3
[M]- 220.14688 155.3
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