CID 6918465

Gsk642444

Structural Information

Molecular Formula
C9H18N2OS
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCSC1)N
InChI
InChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)11-4-5-13-6-11/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1
InChIKey
WCRLBFHWFPELKW-YUMQZZPRSA-N
Compound name
(2S,3S)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

440
Patents

202.11398 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.12126 148.9
[M+Na]+ 225.10320 153.1
[M-H]- 201.10670 150.0
[M+NH4]+ 220.14780 168.2
[M+K]+ 241.07714 152.0
[M+H-H2O]+ 185.11124 142.4
[M+HCOO]- 247.11218 162.4
[M+CH3COO]- 261.12783 185.8
[M+Na-2H]- 223.08865 145.4
[M]+ 202.11343 146.5
[M]- 202.11453 146.5
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