CID 3003060

4-butyl-3-(2,4-dimethylthiazol-5-yl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C11H16N4S2
SMILES
CCCCN1C(=NNC1=S)C2=C(N=C(S2)C)C
InChI
InChI=1S/C11H16N4S2/c1-4-5-6-15-10(13-14-11(15)16)9-7(2)12-8(3)17-9/h4-6H2,1-3H3,(H,14,16)
InChIKey
JFBKTIFLWZMORI-UHFFFAOYSA-N
Compound name
4-butyl-3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.08163 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08891 156.5
[M+Na]+ 291.07085 170.6
[M-H]- 267.07435 159.1
[M+NH4]+ 286.11545 173.2
[M+K]+ 307.04479 164.1
[M+H-H2O]+ 251.07889 150.4
[M+HCOO]- 313.07983 168.3
[M+CH3COO]- 327.09548 169.0
[M+Na-2H]- 289.05630 152.4
[M]+ 268.08108 162.3
[M]- 268.08218 162.3
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.