CID 95570

Sec-butyl benzoate

Structural Information

Molecular Formula
C11H14O2
SMILES
CCC(C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey
LSLWNAOQPPLHSW-UHFFFAOYSA-N
Compound name
butan-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

625
Patents

178.09938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 139.2
[M+Na]+ 201.08860 151.3
[M+NH4]+ 196.13320 147.6
[M+K]+ 217.06254 145.3
[M-H]- 177.09210 141.0
[M+Na-2H]- 199.07405 145.8
[M]+ 178.09883 141.4
[M]- 178.09993 141.4
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.