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

339
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 143.2
[M+Na]+ 215.10426 155.8
[M+NH4]+ 210.14886 151.5
[M+K]+ 231.07820 148.9
[M-H]- 191.10776 145.2
[M+Na-2H]- 213.08971 149.7
[M]+ 192.11449 145.5
[M]- 192.11559 145.5
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

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