CID 3005461

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

Structural Information

Molecular Formula
C9H10ClN3S
SMILES
CC1NC(=S)N(N1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C9H10ClN3S/c1-6-11-9(14)13(12-6)8-4-2-3-7(10)5-8/h2-6,12H,1H3,(H,11,14)
InChIKey
YKAVRHRAAGJSFR-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0284 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.03568 147.9
[M+Na]+ 250.01762 158.1
[M-H]- 226.02112 148.5
[M+NH4]+ 245.06222 164.4
[M+K]+ 265.99156 151.0
[M+H-H2O]+ 210.02566 141.5
[M+HCOO]- 272.02660 155.4
[M+CH3COO]- 286.04225 159.1
[M+Na-2H]- 248.00307 146.9
[M]+ 227.02785 145.6
[M]- 227.02895 145.6
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

No patent data available for this compound.