CID 1417370

477329-97-8

Structural Information

Molecular Formula
C19H20BrN5OS
SMILES
CCN(CC)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CN=CC=C3
InChI
InChI=1S/C19H20BrN5OS/c1-3-24(4-2)17(26)13-27-19-23-22-18(14-6-5-11-21-12-14)25(19)16-9-7-15(20)8-10-16/h5-12H,3-4,13H2,1-2H3
InChIKey
BCXAFVMXIFVOEP-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0572 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.06448 184.8
[M+Na]+ 468.04642 196.0
[M-H]- 444.04992 193.9
[M+NH4]+ 463.09102 195.9
[M+K]+ 484.02036 183.0
[M+H-H2O]+ 428.05446 181.5
[M+HCOO]- 490.05540 198.9
[M+CH3COO]- 504.07105 196.4
[M+Na-2H]- 466.03187 186.5
[M]+ 445.05665 208.3
[M]- 445.05775 208.3
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.