CID 3084911

Hexanoic acid, 4-formylphenyl ester

Structural Information

Molecular Formula
C13H16O3
SMILES
CCCCCC(=O)OC1=CC=C(C=C1)C=O
InChI
InChI=1S/C13H16O3/c1-2-3-4-5-13(15)16-12-8-6-11(10-14)7-9-12/h6-10H,2-5H2,1H3
InChIKey
DBFNEZMYRPLRIP-UHFFFAOYSA-N
Compound name
(4-formylphenyl) hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

220.10994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 149.1
[M+Na]+ 243.099158 156.1
[M-H]- 219.102664 152.5
[M+NH4]+ 238.143763 167.6
[M+K]+ 259.073098 154.1
[M+H-H2O]+ 203.107200 142.8
[M+HCOO]- 265.108141 172.5
[M+CH3COO]- 279.123791 189.0
[M+Na-2H]- 241.084606 153.3
[M]+ 220.10939142 153.1
[M]- 220.11048858 153.1
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

patents stripe