CID 562189

Methyl 4-(benzyloxy)butanoate

Structural Information

Molecular Formula
C12H16O3
SMILES
COC(=O)CCCOCC1=CC=CC=C1
InChI
InChI=1S/C12H16O3/c1-14-12(13)8-5-9-15-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKey
HYPAAZHXIYWJBO-UHFFFAOYSA-N
Compound name
methyl 4-phenylmethoxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

208.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.8
[M+Na]+ 231.09916 152.9
[M-H]- 207.10266 149.9
[M+NH4]+ 226.14376 165.5
[M+K]+ 247.07310 151.7
[M+H-H2O]+ 191.10720 140.2
[M+HCOO]- 253.10814 170.3
[M+CH3COO]- 267.12379 185.7
[M+Na-2H]- 229.08461 152.1
[M]+ 208.10939 150.7
[M]- 208.11049 150.7
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