CID 3042288

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

Structural Information

Molecular Formula
C10H12ClN3S
SMILES
CC1(NC(=S)N(N1)C2=CC(=CC=C2)Cl)C
InChI
InChI=1S/C10H12ClN3S/c1-10(2)12-9(15)14(13-10)8-5-3-4-7(11)6-8/h3-6,13H,1-2H3,(H,12,15)
InChIKey
QLKGDFIEQGUNML-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

241.04405 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05133 150.0
[M+Na]+ 264.03327 160.6
[M-H]- 240.03677 150.7
[M+NH4]+ 259.07787 167.9
[M+K]+ 280.00721 153.6
[M+H-H2O]+ 224.04131 144.1
[M+HCOO]- 286.04225 157.3
[M+CH3COO]- 300.05790 161.2
[M+Na-2H]- 262.01872 150.0
[M]+ 241.04350 148.4
[M]- 241.04460 148.4
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