CID 22152788

1598357-06-2

Structural Information

Molecular Formula
C12H16O3
SMILES
CCC(COCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H16O3/c1-2-11(12(13)14)9-15-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)
InChIKey
SVTBTHXQNBOQBT-UHFFFAOYSA-N
Compound name
2-(phenylmethoxymethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

208.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 147.4
[M+Na]+ 231.099158 152.7
[M-H]- 207.102664 149.1
[M+NH4]+ 226.143763 165.3
[M+K]+ 247.073098 151.1
[M+H-H2O]+ 191.107200 141.2
[M+HCOO]- 253.108141 168.4
[M+CH3COO]- 267.123791 184.6
[M+Na-2H]- 229.084606 151.0
[M]+ 208.10939142 148.9
[M]- 208.11048858 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

No literature data available for this compound.

Patent stripe

patents stripe