CID 91691730

Byyopfnwbwbmhy-uhfffaoysa-n

Structural Information

Molecular Formula
C15H22O2
SMILES
CCC(C1=CC=CC=C1)C(=O)OC(C)C(C)C
InChI
InChI=1S/C15H22O2/c1-5-14(13-9-7-6-8-10-13)15(16)17-12(4)11(2)3/h6-12,14H,5H2,1-4H3
InChIKey
BYYOPFNWBWBMHY-UHFFFAOYSA-N
Compound name
3-methylbutan-2-yl 2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 157.7
[M+Na]+ 257.151208 161.9
[M-H]- 233.154714 160.5
[M+NH4]+ 252.195813 175.3
[M+K]+ 273.125148 160.9
[M+H-H2O]+ 217.159250 151.2
[M+HCOO]- 279.160191 176.9
[M+CH3COO]- 293.175841 195.4
[M+Na-2H]- 255.136656 157.7
[M]+ 234.16144142 159.4
[M]- 234.16253858 159.4
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.