CID 28307737

117846-66-9

Structural Information

Molecular Formula
C12H14O4
SMILES
COC(=O)CCCOC1=CC=C(C=C1)C=O
InChI
InChI=1S/C12H14O4/c1-15-12(14)3-2-8-16-11-6-4-10(9-13)5-7-11/h4-7,9H,2-3,8H2,1H3
InChIKey
PZKQCTYDJBHHNB-UHFFFAOYSA-N
Compound name
methyl 4-(4-formylphenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

222.0892 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 147.4
[M+Na]+ 245.078418 154.7
[M-H]- 221.081924 150.9
[M+NH4]+ 240.123023 165.7
[M+K]+ 261.052358 153.5
[M+H-H2O]+ 205.086460 141.0
[M+HCOO]- 267.087401 171.3
[M+CH3COO]- 281.103051 188.0
[M+Na-2H]- 243.063866 152.2
[M]+ 222.08865142 152.5
[M]- 222.08974858 152.5
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

patents stripe