CID 2770856

2-[(4-tert-butylphenyl)formamido]-3-methylbutanoic acid

Structural Information

Molecular Formula
C16H23NO3
SMILES
CC(C)C(C(=O)O)NC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C16H23NO3/c1-10(2)13(15(19)20)17-14(18)11-6-8-12(9-7-11)16(3,4)5/h6-10,13H,1-5H3,(H,17,18)(H,19,20)
InChIKey
RHXSPRBJLXYTDA-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

277.1678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.175076 166.4
[M+Na]+ 300.157018 170.5
[M-H]- 276.160524 168.3
[M+NH4]+ 295.201623 181.5
[M+K]+ 316.130958 169.1
[M+H-H2O]+ 260.165060 160.5
[M+HCOO]- 322.166001 183.7
[M+CH3COO]- 336.181651 202.9
[M+Na-2H]- 298.142466 166.1
[M]+ 277.16725142 166.4
[M]- 277.16834858 166.4
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.