CID 6451142

Prothioconazole

Structural Information

Molecular Formula
C14H15Cl2N3OS
SMILES
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl
InChI
InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
InChIKey
MNHVNIJQQRJYDH-UHFFFAOYSA-N
Compound name
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

107
References

39860
Patents

343.03128 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.03856 168.4
[M+Na]+ 366.02050 179.1
[M-H]- 342.02400 171.7
[M+NH4]+ 361.06510 177.4
[M+K]+ 381.99444 171.1
[M+H-H2O]+ 326.02854 162.2
[M+HCOO]- 388.02948 171.8
[M+CH3COO]- 402.04513 177.6
[M+Na-2H]- 364.00595 169.9
[M]+ 343.03073 172.9
[M]- 343.03183 172.9
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