CID 2743452

Maybridge4_004448

Structural Information

Molecular Formula
C19H20N6OS
SMILES
CC(C)(C)C1=NC(=NN1)SCC2=NC(=NO2)C3=CC(=CC=C3)N4C=CC=C4
InChI
InChI=1S/C19H20N6OS/c1-19(2,3)17-21-18(23-22-17)27-12-15-20-16(24-26-15)13-7-6-8-14(11-13)25-9-4-5-10-25/h4-11H,12H2,1-3H3,(H,21,22,23)
InChIKey
FCTNMRJFMXDDSC-UHFFFAOYSA-N
Compound name
5-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

380.14194 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.149216 187.8
[M+Na]+ 403.131158 199.6
[M-H]- 379.134664 195.6
[M+NH4]+ 398.175763 196.3
[M+K]+ 419.105098 194.6
[M+H-H2O]+ 363.139200 179.3
[M+HCOO]- 425.140141 201.3
[M+CH3COO]- 439.155791 198.1
[M+Na-2H]- 401.116606 184.8
[M]+ 380.14139142 193.7
[M]- 380.14248858 193.7
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.