CID 3018698

77104-99-5

Structural Information

Molecular Formula
C15H20O2
SMILES
CC(=O)OC=CCC1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C15H20O2/c1-12(16)17-11-5-6-13-7-9-14(10-8-13)15(2,3)4/h5,7-11H,6H2,1-4H3
InChIKey
IFIVPISMBCMKBF-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)prop-1-enyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.14633 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.153606 155.0
[M+Na]+ 255.135548 161.8
[M-H]- 231.139054 158.5
[M+NH4]+ 250.180153 173.4
[M+K]+ 271.109488 159.3
[M+H-H2O]+ 215.143590 149.3
[M+HCOO]- 277.144531 176.0
[M+CH3COO]- 291.160181 192.0
[M+Na-2H]- 253.120996 158.9
[M]+ 232.14578142 157.7
[M]- 232.14687858 157.7
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

No patent data available for this compound.