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 169.7
[M+Na]+ 338.05880 174.4
[M-H]- 314.06230 171.6
[M+NH4]+ 333.10340 184.4
[M+K]+ 354.03274 169.9
[M+H-H2O]+ 298.06684 164.3
[M+HCOO]- 360.06778 179.3
[M+CH3COO]- 374.08343 204.5
[M+Na-2H]- 336.04425 167.0
[M]+ 315.06903 173.8
[M]- 315.07013 173.8
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.