CID 61137989

1309024-21-2

Structural Information

Molecular Formula
C14H18ClNO3S
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)CCSC1=CC=C(C=C1)Cl
InChI
InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKey
ZRYCUODJUIAJCI-ZDUSSCGKSA-N
Compound name
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.06958 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07686 171.2
[M+Na]+ 338.05880 180.0
[M+NH4]+ 333.10340 177.4
[M+K]+ 354.03274 173.5
[M-H]- 314.06230 171.4
[M+Na-2H]- 336.04425 174.0
[M]+ 315.06903 172.9
[M]- 315.07013 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.