CID 3041674

54649-08-0

Structural Information

Molecular Formula
C16H20N4S
SMILES
CCCCN1C(=NNC1=S)CC2=C(NC3=CC=CC=C32)C
InChI
InChI=1S/C16H20N4S/c1-3-4-9-20-15(18-19-16(20)21)10-13-11(2)17-14-8-6-5-7-12(13)14/h5-8,17H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKey
LUZNIARHZJPBHZ-UHFFFAOYSA-N
Compound name
4-butyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.14087 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14815 170.9
[M+Na]+ 323.13009 183.1
[M-H]- 299.13359 172.5
[M+NH4]+ 318.17469 185.8
[M+K]+ 339.10403 175.1
[M+H-H2O]+ 283.13813 163.6
[M+HCOO]- 345.13907 184.8
[M+CH3COO]- 359.15472 181.8
[M+Na-2H]- 321.11554 169.1
[M]+ 300.14032 174.6
[M]- 300.14142 174.6
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

No patent data available for this compound.