CID 11278026

3-methyl-1-[3-(p-tolyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine

Structural Information

Molecular Formula
C15H19N5S
SMILES
CC1=CC=C(C=C1)C2=NN=C3N2N=C(S3)C(CC(C)C)N
InChI
InChI=1S/C15H19N5S/c1-9(2)8-12(16)14-19-20-13(17-18-15(20)21-14)11-6-4-10(3)5-7-11/h4-7,9,12H,8,16H2,1-3H3
InChIKey
BFLVOQWLILVJJB-UHFFFAOYSA-N
Compound name
3-methyl-1-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1361 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.14338 169.8
[M+Na]+ 324.12532 180.6
[M-H]- 300.12882 173.8
[M+NH4]+ 319.16992 185.1
[M+K]+ 340.09926 175.7
[M+H-H2O]+ 284.13336 161.8
[M+HCOO]- 346.13430 185.3
[M+CH3COO]- 360.14995 181.2
[M+Na-2H]- 322.11077 168.3
[M]+ 301.13555 174.5
[M]- 301.13665 174.5
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.