CID 1389880

477329-69-4

Structural Information

Molecular Formula
C23H20BrN5O3S
SMILES
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)OC
InChI
InChI=1S/C23H20BrN5O3S/c1-31-19-8-5-17(13-20(19)32-2)26-21(30)14-33-23-28-27-22(15-9-11-25-12-10-15)29(23)18-6-3-16(24)4-7-18/h3-13H,14H2,1-2H3,(H,26,30)
InChIKey
SOVQRHCCFGQYNU-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.047 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.05428 202.3
[M+Na]+ 548.03622 213.1
[M-H]- 524.03972 213.2
[M+NH4]+ 543.08082 209.1
[M+K]+ 564.01016 199.7
[M+H-H2O]+ 508.04426 198.3
[M+HCOO]- 570.04520 215.9
[M+CH3COO]- 584.06085 212.5
[M+Na-2H]- 546.02167 204.0
[M]+ 525.04645 226.3
[M]- 525.04755 226.3
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.