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]+ 221.11722 149.1
[M+Na]+ 243.09916 156.1
[M-H]- 219.10266 152.5
[M+NH4]+ 238.14376 167.6
[M+K]+ 259.07310 154.1
[M+H-H2O]+ 203.10720 142.8
[M+HCOO]- 265.10814 172.5
[M+CH3COO]- 279.12379 189.0
[M+Na-2H]- 241.08461 153.3
[M]+ 220.10939 153.1
[M]- 220.11049 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