CID 719305

(2s)-2-phenoxybutanoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
CC[C@@H](C(=O)O)OC1=CC=CC=C1
InChI
InChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
InChIKey
TVSPPYGAFOVROT-VIFPVBQESA-N
Compound name
(2S)-2-phenoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

2919
Patents

180.07864 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.085916 138.0
[M+Na]+ 203.067858 144.2
[M-H]- 179.071364 140.1
[M+NH4]+ 198.112463 157.0
[M+K]+ 219.041798 143.1
[M+H-H2O]+ 163.075900 132.2
[M+HCOO]- 225.076841 159.6
[M+CH3COO]- 239.092491 178.6
[M+Na-2H]- 201.053306 142.7
[M]+ 180.07809142 138.7
[M]- 180.07918858 138.7
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