CID 1287298

477329-54-7

Structural Information

Molecular Formula
C23H20BrN5O2S
SMILES
CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C23H20BrN5O2S/c1-2-31-20-9-5-18(6-10-20)26-21(30)15-32-23-28-27-22(16-11-13-25-14-12-16)29(23)19-7-3-17(24)4-8-19/h3-14H,2,15H2,1H3,(H,26,30)
InChIKey
LJYWMNCJMJCNBZ-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.05212 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.05940 199.3
[M+Na]+ 532.04134 209.9
[M-H]- 508.04484 209.8
[M+NH4]+ 527.08594 206.7
[M+K]+ 548.01528 195.7
[M+H-H2O]+ 492.04938 195.4
[M+HCOO]- 554.05032 212.9
[M+CH3COO]- 568.06597 209.5
[M+Na-2H]- 530.02679 201.5
[M]+ 509.05157 221.7
[M]- 509.05267 221.7
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.