CID 507931

1-(4-benzoylpiperazin-1-yl)-2-[7-[2-(difluoromethyl)tetrazol-5-yl]-4-fluoro-1h-indol-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C23H18F3N7O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NN(N=N5)C(F)F
InChI
InChI=1S/C23H18F3N7O3/c24-16-7-6-14(20-28-30-33(29-20)23(25)26)18-17(16)15(12-27-18)19(34)22(36)32-10-8-31(9-11-32)21(35)13-4-2-1-3-5-13/h1-7,12,23,27H,8-11H2
InChIKey
UADZAWCVKGWFSJ-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-[2-(difluoromethyl)tetrazol-5-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.14233 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.14961 209.2
[M+Na]+ 520.13155 216.1
[M-H]- 496.13505 210.6
[M+NH4]+ 515.17615 209.3
[M+K]+ 536.10549 208.1
[M+H-H2O]+ 480.13959 194.4
[M+HCOO]- 542.14053 214.5
[M+CH3COO]- 556.15618 213.7
[M+Na-2H]- 518.11700 202.7
[M]+ 497.14178 204.7
[M]- 497.14288 204.7
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.