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

46
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 168.7
[M+Na]+ 368.03616 177.1
[M-H]- 344.03966 170.0
[M+NH4]+ 363.08076 176.8
[M+K]+ 384.01010 168.8
[M+H-H2O]+ 328.04420 163.0
[M+HCOO]- 390.04514 168.0
[M+CH3COO]- 404.06079 176.4
[M+Na-2H]- 366.02161 168.4
[M]+ 345.04639 169.1
[M]- 345.04749 169.1
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