CID 3858521

578745-65-0

Structural Information

Molecular Formula
C25H21N5O3S
SMILES
COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CC=N5
InChI
InChI=1S/C25H21N5O3S/c1-3-12-30-24(18-9-6-7-11-26-18)28-29-25(30)34-15-23(31)27-19-14-21-17(13-22(19)32-2)16-8-4-5-10-20(16)33-21/h3-11,13-14H,1,12,15H2,2H3,(H,27,31)
InChIKey
HNLXHANCRFAQPB-UHFFFAOYSA-N
Compound name
N-(2-methoxydibenzofuran-3-yl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.1365 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.14378 212.5
[M+Na]+ 494.12572 224.0
[M-H]- 470.12922 221.8
[M+NH4]+ 489.17032 220.0
[M+K]+ 510.09966 217.5
[M+H-H2O]+ 454.13376 203.1
[M+HCOO]- 516.13470 228.5
[M+CH3COO]- 530.15035 221.8
[M+Na-2H]- 492.11117 213.0
[M]+ 471.13595 222.9
[M]- 471.13705 222.9
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.