CID 87994

Butyl p-toluate

Structural Information

Molecular Formula
C12H16O2
SMILES
CCCCOC(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H16O2/c1-3-4-9-14-12(13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKey
UYGHRCCJWWYXMY-UHFFFAOYSA-N
Compound name
butyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

360
Patents

192.11504 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.7
[M+Na]+ 215.10426 149.9
[M-H]- 191.10776 146.3
[M+NH4]+ 210.14886 162.6
[M+K]+ 231.07820 148.3
[M+H-H2O]+ 175.11230 136.8
[M+HCOO]- 237.11324 166.1
[M+CH3COO]- 251.12889 184.8
[M+Na-2H]- 213.08971 147.5
[M]+ 192.11449 145.7
[M]- 192.11559 145.7
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.