CID 205420

Dl-valine, n-(2-(4-chlorobenzoyl)ethyl)-

Structural Information

Molecular Formula
C14H18ClNO3
SMILES
CC(C)[C@@H](C(=O)O)NCCC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C14H18ClNO3/c1-9(2)13(14(18)19)16-8-7-12(17)10-3-5-11(15)6-4-10/h3-6,9,13,16H,7-8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKey
WQXBHHSVPBJXRQ-ZDUSSCGKSA-N
Compound name
(2S)-2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.09753 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.104806 163.9
[M+Na]+ 306.086748 169.0
[M-H]- 282.090254 165.7
[M+NH4]+ 301.131353 179.4
[M+K]+ 322.060688 165.4
[M+H-H2O]+ 266.094790 158.5
[M+HCOO]- 328.095731 179.1
[M+CH3COO]- 342.111381 201.5
[M+Na-2H]- 304.072196 163.3
[M]+ 283.09698142 166.0
[M]- 283.09807858 166.0
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.