CID 7005065

(2s)-2-amino-4-(methylthio)-n-2-naphthalenylbutanamide

Structural Information

Molecular Formula
C15H18N2OS
SMILES
CSCC[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N
InChI
InChI=1S/C15H18N2OS/c1-19-9-8-14(16)15(18)17-13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14H,8-9,16H2,1H3,(H,17,18)/t14-/m0/s1
InChIKey
CHWHUPKCZKLQIM-AWEZNQCLSA-N
Compound name
(2S)-2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

274.11398 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12126 161.5
[M+Na]+ 297.10320 166.7
[M-H]- 273.10670 164.8
[M+NH4]+ 292.14780 178.3
[M+K]+ 313.07714 162.1
[M+H-H2O]+ 257.11124 154.4
[M+HCOO]- 319.11218 178.4
[M+CH3COO]- 333.12783 203.1
[M+Na-2H]- 295.08865 164.1
[M]+ 274.11343 161.9
[M]- 274.11453 161.9
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

patents stripe