CID 140725

Methyl 4-(4-methoxyphenyl)butanoate

Structural Information

Molecular Formula
C12H16O3
SMILES
COC1=CC=C(C=C1)CCCC(=O)OC
InChI
InChI=1S/C12H16O3/c1-14-11-8-6-10(7-9-11)4-3-5-12(13)15-2/h6-9H,3-5H2,1-2H3
InChIKey
FEZIYDSIDIJXQH-UHFFFAOYSA-N
Compound name
methyl 4-(4-methoxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

208.10994 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 145.9
[M+Na]+ 231.09916 153.0
[M-H]- 207.10266 149.5
[M+NH4]+ 226.14376 165.1
[M+K]+ 247.07310 151.9
[M+H-H2O]+ 191.10720 139.7
[M+HCOO]- 253.10814 169.5
[M+CH3COO]- 267.12379 186.9
[M+Na-2H]- 229.08461 150.7
[M]+ 208.10939 150.3
[M]- 208.11049 150.3
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