CID 28994616

4-(2-phenylethoxy)butanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
C1=CC=C(C=C1)CCOCCCC(=O)O
InChI
InChI=1S/C12H16O3/c13-12(14)7-4-9-15-10-8-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,13,14)
InChIKey
SAUMQHDPIAICCP-UHFFFAOYSA-N
Compound name
4-(2-phenylethoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

208.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.1
[M+Na]+ 231.09916 152.7
[M-H]- 207.10266 148.7
[M+NH4]+ 226.14376 165.0
[M+K]+ 247.07310 150.5
[M+H-H2O]+ 191.10720 140.8
[M+HCOO]- 253.10814 169.0
[M+CH3COO]- 267.12379 183.7
[M+Na-2H]- 229.08461 151.9
[M]+ 208.10939 149.2
[M]- 208.11049 149.2
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