CID 10727067

97372-49-1

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=C(C=C(C=C1)[C@@H](C)CC(=O)O)OC
InChI
InChI=1S/C12H16O3/c1-8-4-5-10(7-11(8)15-3)9(2)6-12(13)14/h4-5,7,9H,6H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKey
DRPPGDDMDVRWKF-VIFPVBQESA-N
Compound name
(3S)-3-(3-methoxy-4-methylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 146.3
[M+Na]+ 231.09916 157.8
[M+NH4]+ 226.14376 153.4
[M+K]+ 247.07310 152.8
[M-H]- 207.10266 147.0
[M+Na-2H]- 229.08461 151.0
[M]+ 208.10939 147.9
[M]- 208.11049 147.9
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.