CID 2794169

Butyl 4-(1,1-dimethylethyl)benzoate

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCCOC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C15H22O2/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKey
BMSNGGLCKZGIEY-UHFFFAOYSA-N
Compound name
butyl 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

234.16199 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 156.4
[M+Na]+ 257.151208 162.8
[M-H]- 233.154714 159.8
[M+NH4]+ 252.195813 174.8
[M+K]+ 273.125148 160.9
[M+H-H2O]+ 217.159250 150.6
[M+HCOO]- 279.160191 177.2
[M+CH3COO]- 293.175841 193.6
[M+Na-2H]- 255.136656 160.3
[M]+ 234.16144142 159.9
[M]- 234.16253858 159.9
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