CID 2255935

3-(4-propoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CCCOC1=CC=C(C=C1)CCC(=O)O
InChI
InChI=1S/C12H16O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14)
InChIKey
SOFMLHAGBATXNZ-UHFFFAOYSA-N
Compound name
3-(4-propoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

48
Patents

208.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.4
[M+Na]+ 231.09916 153.0
[M-H]- 207.10266 148.4
[M+NH4]+ 226.14376 164.7
[M+K]+ 247.07310 150.9
[M+H-H2O]+ 191.10720 140.4
[M+HCOO]- 253.10814 168.4
[M+CH3COO]- 267.12379 184.9
[M+Na-2H]- 229.08461 150.6
[M]+ 208.10939 148.9
[M]- 208.11049 148.9
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