CID 506426

2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4,7-difluoro-indol-1-yl]acetonitrile

Structural Information

Molecular Formula
C23H18F2N4O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CN(C4=C(C=CC(=C34)F)F)CC#N
InChI
InChI=1S/C23H18F2N4O3/c24-17-6-7-18(25)20-19(17)16(14-29(20)9-8-26)21(30)23(32)28-12-10-27(11-13-28)22(31)15-4-2-1-3-5-15/h1-7,14H,9-13H2
InChIKey
KCUJEHYWKTTZGG-UHFFFAOYSA-N
Compound name
2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-difluoroindol-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.1347 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.14198 201.0
[M+Na]+ 459.12392 209.8
[M-H]- 435.12742 202.1
[M+NH4]+ 454.16852 206.7
[M+K]+ 475.09786 200.6
[M+H-H2O]+ 419.13196 181.5
[M+HCOO]- 481.13290 209.7
[M+CH3COO]- 495.14855 206.3
[M+Na-2H]- 457.10937 196.5
[M]+ 436.13415 192.9
[M]- 436.13525 192.9
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.