CID 5273435

3-[(5-ethylsulfanyl-4-phenyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]-1,5-dimethyl-1,2,4-triazole

Structural Information

Molecular Formula
C15H20N6S
SMILES
CCSC1NN=C(N1C2=CC=CC=C2)CC3=NN(C(=N3)C)C
InChI
InChI=1S/C15H20N6S/c1-4-22-15-18-17-14(10-13-16-11(2)20(3)19-13)21(15)12-8-6-5-7-9-12/h5-9,15,18H,4,10H2,1-3H3
InChIKey
NMHFEGCNPXHFTA-UHFFFAOYSA-N
Compound name
3-[(5-ethylsulfanyl-4-phenyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]-1,5-dimethyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.147 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15428 174.5
[M+Na]+ 339.13622 185.4
[M-H]- 315.13972 176.9
[M+NH4]+ 334.18082 185.3
[M+K]+ 355.11016 178.9
[M+H-H2O]+ 299.14426 164.9
[M+HCOO]- 361.14520 186.2
[M+CH3COO]- 375.16085 184.3
[M+Na-2H]- 337.12167 170.6
[M]+ 316.14645 177.0
[M]- 316.14755 177.0
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.