CID 61954

O-tolyl isobutyrate

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC=CC=C1OC(=O)C(C)C
InChI
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3
InChIKey
FDJBDZVTTXWIQM-UHFFFAOYSA-N
Compound name
(2-methylphenyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

172
Patents

178.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.9
[M+Na]+ 201.08860 145.3
[M-H]- 177.09210 141.8
[M+NH4]+ 196.13320 158.3
[M+K]+ 217.06254 144.4
[M+H-H2O]+ 161.09664 132.3
[M+HCOO]- 223.09758 160.6
[M+CH3COO]- 237.11323 182.7
[M+Na-2H]- 199.07405 142.0
[M]+ 178.09883 139.9
[M]- 178.09993 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