CID 483849

3-(2,4-dimethyl(1,3-thiazol-5-yl))-4-butyl-5-methylthio-1,2,4-triazoline

Structural Information

Molecular Formula
C12H20N4S2
SMILES
CCCCN1C(NN=C1C2=C(N=C(S2)C)C)SC
InChI
InChI=1S/C12H20N4S2/c1-5-6-7-16-11(14-15-12(16)17-4)10-8(2)13-9(3)18-10/h12,15H,5-7H2,1-4H3
InChIKey
YZOVFYKPWVOWJF-UHFFFAOYSA-N
Compound name
5-(4-butyl-5-methylsulfanyl-1,5-dihydro-1,2,4-triazol-3-yl)-2,4-dimethyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.11295 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.12023 162.3
[M+Na]+ 307.10217 173.6
[M-H]- 283.10567 163.9
[M+NH4]+ 302.14677 178.2
[M+K]+ 323.07611 168.1
[M+H-H2O]+ 267.11021 156.0
[M+HCOO]- 329.11115 171.0
[M+CH3COO]- 343.12680 173.3
[M+Na-2H]- 305.08762 156.2
[M]+ 284.11240 166.5
[M]- 284.11350 166.5
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.