CID 2394039

111830-21-8

Structural Information

Molecular Formula
C14H19NO3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NCCC(=O)O
InChI
InChI=1S/C14H19NO3/c1-14(2,3)11-6-4-10(5-7-11)13(18)15-9-8-12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
HJOIFNWQEBIKGT-UHFFFAOYSA-N
Compound name
3-[(4-tert-butylbenzoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

249.13649 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 158.4
[M+Na]+ 272.12571 163.8
[M-H]- 248.12921 160.5
[M+NH4]+ 267.17031 174.7
[M+K]+ 288.09965 161.6
[M+H-H2O]+ 232.13375 152.4
[M+HCOO]- 294.13469 178.3
[M+CH3COO]- 308.15034 195.0
[M+Na-2H]- 270.11116 161.4
[M]+ 249.13594 158.8
[M]- 249.13704 158.8
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