CID 507994

1h-1,2,4-triazole-3-carboxamide, 5-[3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-1h-indol-7-yl]-n-methyl-

Structural Information

Molecular Formula
C25H22FN7O4
SMILES
CNC(=O)C1=NC(=NN1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H22FN7O4/c1-27-23(35)22-29-21(30-31-22)15-7-8-17(26)18-16(13-28-19(15)18)20(34)25(37)33-11-9-32(10-12-33)24(36)14-5-3-2-4-6-14/h2-8,13,28H,9-12H2,1H3,(H,27,35)(H,29,30,31)
InChIKey
GXRLAUAHMRGKLR-UHFFFAOYSA-N
Compound name
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.17172 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.17900 212.3
[M+Na]+ 526.16094 216.8
[M-H]- 502.16444 216.2
[M+NH4]+ 521.20554 212.5
[M+K]+ 542.13488 209.9
[M+H-H2O]+ 486.16898 200.0
[M+HCOO]- 548.16992 220.4
[M+CH3COO]- 562.18557 216.7
[M+Na-2H]- 524.14639 207.3
[M]+ 503.17117 208.1
[M]- 503.17227 208.1
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.