CID 2946634

476483-69-9

Structural Information

Molecular Formula
C28H20ClN5O3S
SMILES
COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)CSC4=NN=C(N4C5=CC=C(C=C5)Cl)C6=CC=NC=C6
InChI
InChI=1S/C28H20ClN5O3S/c1-36-25-14-21-20-4-2-3-5-23(20)37-24(21)15-22(25)31-26(35)16-38-28-33-32-27(17-10-12-30-13-11-17)34(28)19-8-6-18(29)7-9-19/h2-15H,16H2,1H3,(H,31,35)
InChIKey
QAACUTIREQSFNO-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.09753 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.10481 225.7
[M+Na]+ 564.08675 238.0
[M-H]- 540.09025 238.0
[M+NH4]+ 559.13135 230.9
[M+K]+ 580.06069 230.9
[M+H-H2O]+ 524.09479 215.5
[M+HCOO]- 586.09573 236.9
[M+CH3COO]- 600.11138 234.3
[M+Na-2H]- 562.07220 225.8
[M]+ 541.09698 237.7
[M]- 541.09808 237.7
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.