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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07350 155.4
[M+Na]+ 278.05544 165.4
[M+NH4]+ 273.10004 161.7
[M+K]+ 294.02938 161.3
[M-H]- 254.05894 155.5
[M+Na-2H]- 276.04089 159.3
[M]+ 255.06567 156.7
[M]- 255.06677 156.7
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

No patent data available for this compound.