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

361
Patents

192.11504 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 142.7
[M+Na]+ 215.104258 149.9
[M-H]- 191.107764 146.3
[M+NH4]+ 210.148863 162.6
[M+K]+ 231.078198 148.3
[M+H-H2O]+ 175.112300 136.8
[M+HCOO]- 237.113241 166.1
[M+CH3COO]- 251.128891 184.8
[M+Na-2H]- 213.089706 147.5
[M]+ 192.11449142 145.7
[M]- 192.11558858 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

literature stripe

Patent stripe

patents stripe