CID 3042291

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

Structural Information

Molecular Formula
C11H15N3S
SMILES
CC1=CC=C(C=C1)N2C(=S)NC(N2)(C)C
InChI
InChI=1S/C11H15N3S/c1-8-4-6-9(7-5-8)14-10(15)12-11(2,3)13-14/h4-7,13H,1-3H3,(H,12,15)
InChIKey
BXRQHXARFRVWGE-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.09866 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.10594 148.7
[M+Na]+ 244.08788 158.4
[M-H]- 220.09138 149.4
[M+NH4]+ 239.13248 166.7
[M+K]+ 260.06182 152.6
[M+H-H2O]+ 204.09592 142.3
[M+HCOO]- 266.09686 160.4
[M+CH3COO]- 280.11251 160.0
[M+Na-2H]- 242.07333 148.7
[M]+ 221.09811 145.9
[M]- 221.09921 145.9
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

No patent data available for this compound.