CID 22119033

1211-99-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

220.14633 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 151.6
[M+Na]+ 243.13555 158.5
[M-H]- 219.13905 155.3
[M+NH4]+ 238.18015 170.6
[M+K]+ 259.10949 156.8
[M+H-H2O]+ 203.14359 146.0
[M+HCOO]- 265.14453 172.7
[M+CH3COO]- 279.16018 190.6
[M+Na-2H]- 241.12100 156.1
[M]+ 220.14578 154.8
[M]- 220.14688 154.8
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