CID 11121531

222408-90-4

Structural Information

Molecular Formula
C14H17Cl2N3OS
SMILES
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)NCN3)O)Cl
InChI
InChI=1S/C14H17Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,18,20H,5-9H2,(H,17,21)
InChIKey
PCARSQBZDYOIPU-UHFFFAOYSA-N
Compound name
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

345.04694 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.05422 177.9
[M+Na]+ 368.03616 190.3
[M+NH4]+ 363.08076 186.5
[M+K]+ 384.01010 183.2
[M-H]- 344.03966 185.6
[M+Na-2H]- 366.02161 186.0
[M]+ 345.04639 183.9
[M]- 345.04749 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe