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]+ 278.17508 166.4
[M+Na]+ 300.15702 170.5
[M-H]- 276.16052 168.3
[M+NH4]+ 295.20162 181.5
[M+K]+ 316.13096 169.1
[M+H-H2O]+ 260.16506 160.5
[M+HCOO]- 322.16600 183.7
[M+CH3COO]- 336.18165 202.9
[M+Na-2H]- 298.14247 166.1
[M]+ 277.16725 166.4
[M]- 277.16835 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.