CID 562201

4-(benzyloxy)butanoic acid

Structural Information

Molecular Formula
C11H14O3
SMILES
C1=CC=C(C=C1)COCCCC(=O)O
InChI
InChI=1S/C11H14O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
InChIKey
CXEFZVVLTJQWBF-UHFFFAOYSA-N
Compound name
4-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

782
Patents

194.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.101576 142.4
[M+Na]+ 217.083518 148.5
[M-H]- 193.087024 144.2
[M+NH4]+ 212.128123 160.9
[M+K]+ 233.057458 146.6
[M+H-H2O]+ 177.091560 136.3
[M+HCOO]- 239.092501 164.7
[M+CH3COO]- 253.108151 180.7
[M+Na-2H]- 215.068966 147.8
[M]+ 194.09375142 144.2
[M]- 194.09484858 144.2
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