CID 4460710

104846-98-2

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(CC(=O)OC)C1=CC=CC=C1OC
InChI
InChI=1S/C12H16O3/c1-9(8-12(13)15-3)10-6-4-5-7-11(10)14-2/h4-7,9H,8H2,1-3H3
InChIKey
AMQHSBFLNIRYKR-UHFFFAOYSA-N
Compound name
methyl 3-(2-methoxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

208.10994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.0
[M+Na]+ 231.09916 152.8
[M-H]- 207.10266 149.6
[M+NH4]+ 226.14376 165.0
[M+K]+ 247.07310 152.2
[M+H-H2O]+ 191.10720 139.9
[M+HCOO]- 253.10814 168.5
[M+CH3COO]- 267.12379 187.7
[M+Na-2H]- 229.08461 149.5
[M]+ 208.10939 149.7
[M]- 208.11049 149.7
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