CID 16073481

Schembl2866373

Structural Information

Molecular Formula
C21H19FN4O3
SMILES
CC1=NN(C(=N1)C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OC)C
InChI
InChI=1S/C21H19FN4O3/c1-11-24-20(26(3)25-11)15-10-17-14(9-16(15)28-4)18(21(27)23-2)19(29-17)12-5-7-13(22)8-6-12/h5-10H,1-4H3,(H,23,27)
InChIKey
AURHYMRZGLDCRE-UHFFFAOYSA-N
Compound name
6-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)-5-methoxy-N-methyl-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

394.1441 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15138 194.1
[M+Na]+ 417.13332 206.1
[M-H]- 393.13682 203.0
[M+NH4]+ 412.17792 205.0
[M+K]+ 433.10726 201.5
[M+H-H2O]+ 377.14136 184.0
[M+HCOO]- 439.14230 214.8
[M+CH3COO]- 453.15795 205.3
[M+Na-2H]- 415.11877 193.1
[M]+ 394.14355 201.0
[M]- 394.14465 201.0
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

patents stripe