CID 303594

2-methyl-2-(trifluoroacetamido)propanoic acid

Structural Information

Molecular Formula

C₆H₈F₃NO₃

SMILES

CC(C)(C(=O)O)NC(=O)C(F)(F)F

InChI

InChI=1S/C6H8F3NO3/c1-5(2,4(12)13)10-3(11)6(7,8)9/h1-2H3,(H,10,11)(H,12,13)

InChIKey

HJBCAOHCOZDCCY-UHFFFAOYSA-N

Compound name

2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 199.04562 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	200.05290	135.7
[M+Na]+	222.03484	142.7
[M-H]-	198.03834	131.1
[M+NH4]+	217.07944	153.8
[M+K]+	238.00878	142.3
[M+H-H2O]+	182.04288	129.3
[M+HCOO]-	244.04382	151.9
[M+CH3COO]-	258.05947	182.9
[M+Na-2H]-	220.02029	140.0
[M]+	199.04507	130.8
[M]-	199.04617	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe