CID 595720

4-[(2-methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-butyric acid

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC1=C(C2=C(O1)CCCC2)C(=O)NCCCC(=O)O
InChI
InChI=1S/C14H19NO4/c1-9-13(10-5-2-3-6-11(10)19-9)14(18)15-8-4-7-12(16)17/h2-8H2,1H3,(H,15,18)(H,16,17)
InChIKey
JDYVVIFWXCTKNH-UHFFFAOYSA-N
Compound name
4-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

265.1314 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 161.4
[M+Na]+ 288.120618 166.3
[M-H]- 264.124124 164.5
[M+NH4]+ 283.165223 178.3
[M+K]+ 304.094558 164.9
[M+H-H2O]+ 248.128660 155.6
[M+HCOO]- 310.129601 179.7
[M+CH3COO]- 324.145251 197.1
[M+Na-2H]- 286.106066 162.9
[M]+ 265.13085142 161.5
[M]- 265.13194858 161.5
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

No patent data available for this compound.