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]+ 284.10481 164.1
[M+Na]+ 306.08675 173.7
[M+NH4]+ 301.13135 170.1
[M+K]+ 322.06069 169.2
[M-H]- 282.09025 164.2
[M+Na-2H]- 304.07220 167.5
[M]+ 283.09698 165.4
[M]- 283.09808 165.4
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.