CID 2936538

2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione

Structural Information

Molecular Formula
C11H14ClN3S
SMILES
CCC1(NC(=S)N(N1)C2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C11H14ClN3S/c1-3-11(2)13-10(16)15(14-11)9-6-4-8(12)5-7-9/h4-7,14H,3H2,1-2H3,(H,13,16)
InChIKey
DFEFRPSGIIEBNR-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.0597 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06698 154.2
[M+Na]+ 278.04892 164.3
[M-H]- 254.05242 154.7
[M+NH4]+ 273.09352 171.5
[M+K]+ 294.02286 157.1
[M+H-H2O]+ 238.05696 148.1
[M+HCOO]- 300.05790 161.1
[M+CH3COO]- 314.07355 165.0
[M+Na-2H]- 276.03437 153.7
[M]+ 255.05915 152.9
[M]- 255.06025 152.9
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