CID 506285

313335-37-4

Structural Information

Molecular Formula
C22H18FN3O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C=O
InChI
InChI=1S/C22H18FN3O4/c23-17-7-6-15(13-27)19-18(17)16(12-24-19)20(28)22(30)26-10-8-25(9-11-26)21(29)14-4-2-1-3-5-14/h1-7,12-13,24H,8-11H2
InChIKey
VQTYZJIUIVMGLA-UHFFFAOYSA-N
Compound name
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

407.12814 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13542 194.4
[M+Na]+ 430.11736 200.6
[M-H]- 406.12086 198.5
[M+NH4]+ 425.16196 201.9
[M+K]+ 446.09130 194.3
[M+H-H2O]+ 390.12540 182.9
[M+HCOO]- 452.12634 206.7
[M+CH3COO]- 466.14199 220.2
[M+Na-2H]- 428.10281 191.8
[M]+ 407.12759 191.4
[M]- 407.12869 191.4
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