CID 10932686

2-(3-methoxyphenyl)-3-methylbutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

208.10994 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.3
[M+Na]+ 231.09916 152.4
[M-H]- 207.10266 148.6
[M+NH4]+ 226.14376 164.5
[M+K]+ 247.07310 151.4
[M+H-H2O]+ 191.10720 140.6
[M+HCOO]- 253.10814 166.3
[M+CH3COO]- 267.12379 186.7
[M+Na-2H]- 229.08461 148.1
[M]+ 208.10939 147.6
[M]- 208.11049 147.6
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