CID 807337

Rel-(2r)-2-[(4-chlorophenyl)formamido]-3-methylbutanoic acid

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₃

SMILES

CC(C)[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1

InChIKey

MKKHOWQSYIOOLE-JTQLQIEISA-N

Compound name

(2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 255.06622 Da
Monoisotopic Mass: 2.8
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]+	256.073496	154.8
[M+Na]+	278.055438	160.9
[M-H]-	254.058944	157.0
[M+NH4]+	273.100043	171.5
[M+K]+	294.029378	157.7
[M+H-H2O]+	238.063480	149.8
[M+HCOO]-	300.064421	170.6
[M+CH3COO]-	314.080071	194.9
[M+Na-2H]-	276.040886	155.3
[M]+	255.06567142	156.1
[M]-	255.06676858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.