CID 2771669

(2s)-2-(3,4,5-trimethoxyphenyl)butanoic acid

Structural Information

Molecular Formula
C13H18O5
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)O
InChI
InChI=1S/C13H18O5/c1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3/h6-7,9H,5H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKey
WBULUDGUWZFLMO-VIFPVBQESA-N
Compound name
(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

254.11542 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 155.0
[M+Na]+ 277.10464 162.5
[M-H]- 253.10814 157.7
[M+NH4]+ 272.14924 171.8
[M+K]+ 293.07858 162.0
[M+H-H2O]+ 237.11268 148.9
[M+HCOO]- 299.11362 176.0
[M+CH3COO]- 313.12927 195.5
[M+Na-2H]- 275.09009 156.3
[M]+ 254.11487 161.0
[M]- 254.11597 161.0
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