CID 7685

P-tolyl isobutyrate

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC=C(C=C1)OC(=O)C(C)C
InChI
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKey
UPPSFGGDKACIKP-UHFFFAOYSA-N
Compound name
(4-methylphenyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

1018
Patents

178.09938 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 137.9
[M+Na]+ 201.088598 145.3
[M-H]- 177.092104 141.8
[M+NH4]+ 196.133203 158.3
[M+K]+ 217.062538 144.4
[M+H-H2O]+ 161.096640 132.3
[M+HCOO]- 223.097581 160.6
[M+CH3COO]- 237.113231 182.7
[M+Na-2H]- 199.074046 142.0
[M]+ 178.09883142 139.9
[M]- 178.09992858 139.9
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