CID 2844969

5-ethyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

Structural Information

Molecular Formula
C11H15N3S
SMILES
CCC1(NC(=S)N(N1)C2=CC=CC=C2)C
InChI
InChI=1S/C11H15N3S/c1-3-11(2)12-10(15)14(13-11)9-7-5-4-6-8-9/h4-8,13H,3H2,1-2H3,(H,12,15)
InChIKey
HTXUDEXIYYPGEV-UHFFFAOYSA-N
Compound name
5-ethyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

221.09866 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.10594 148.9
[M+Na]+ 244.08788 157.7
[M-H]- 220.09138 149.3
[M+NH4]+ 239.13248 166.5
[M+K]+ 260.06182 152.0
[M+H-H2O]+ 204.09592 142.1
[M+HCOO]- 266.09686 160.6
[M+CH3COO]- 280.11251 159.8
[M+Na-2H]- 242.07333 149.6
[M]+ 221.09811 145.6
[M]- 221.09921 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

literature stripe

Patent stripe

patents stripe