CID 3024052

Butanoic acid, 2-methyl-, (4-methylphenyl)methyl ester

Structural Information

Molecular Formula
C13H18O2
SMILES
CCC(C)C(=O)OCC1=CC=C(C=C1)C
InChI
InChI=1S/C13H18O2/c1-4-11(3)13(14)15-9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3
InChIKey
OUFFFGFYTMZJHK-UHFFFAOYSA-N
Compound name
(4-methylphenyl)methyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

206.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 147.5
[M+Na]+ 229.119898 154.0
[M-H]- 205.123404 151.0
[M+NH4]+ 224.164503 166.7
[M+K]+ 245.093838 152.6
[M+H-H2O]+ 189.127940 141.5
[M+HCOO]- 251.128881 169.5
[M+CH3COO]- 265.144531 188.7
[M+Na-2H]- 227.105346 150.4
[M]+ 206.13013142 150.1
[M]- 206.13122858 150.1
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