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

0
Patents

208.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.4
[M+Na]+ 231.09916 152.7
[M-H]- 207.10266 149.1
[M+NH4]+ 226.14376 165.3
[M+K]+ 247.07310 151.1
[M+H-H2O]+ 191.10720 141.2
[M+HCOO]- 253.10814 168.4
[M+CH3COO]- 267.12379 184.6
[M+Na-2H]- 229.08461 151.0
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.