CID 11120447

141109-19-5

Structural Information

Molecular Formula
C15H16ClNO2S
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)NCCC2=CC=CS2
InChI
InChI=1S/C15H16ClNO2S/c1-19-15(18)14(12-6-2-3-7-13(12)16)17-9-8-11-5-4-10-20-11/h2-7,10,14,17H,8-9H2,1H3/t14-/m0/s1
InChIKey
PAOGEKGFTGONII-AWEZNQCLSA-N
Compound name
methyl (2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

309.05902 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.06630 170.1
[M+Na]+ 332.04824 181.5
[M+NH4]+ 327.09284 178.6
[M+K]+ 348.02218 174.0
[M-H]- 308.05174 174.0
[M+Na-2H]- 330.03369 176.7
[M]+ 309.05847 173.5
[M]- 309.05957 173.5
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

patents stripe