CID 3034585

Pth-leucine

Structural Information

Molecular Formula
C13H16N2OS
SMILES
CC(C)CC1C(=O)N(C(=S)N1)C2=CC=CC=C2
InChI
InChI=1S/C13H16N2OS/c1-9(2)8-11-12(16)15(13(17)14-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)
InChIKey
FMVWVPAXPVSWER-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

248.09833 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.105606 156.9
[M+Na]+ 271.087548 165.0
[M-H]- 247.091054 160.0
[M+NH4]+ 266.132153 173.6
[M+K]+ 287.061488 159.9
[M+H-H2O]+ 231.095590 150.0
[M+HCOO]- 293.096531 170.0
[M+CH3COO]- 307.112181 190.7
[M+Na-2H]- 269.072996 154.1
[M]+ 248.09778142 155.9
[M]- 248.09887858 155.9
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