CID 508001

Schembl6441371

Structural Information

Molecular Formula
C23H19FN6O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)N5C=NC=N5
InChI
InChI=1S/C23H19FN6O3/c24-17-6-7-18(30-14-25-13-27-30)20-19(17)16(12-26-20)21(31)23(33)29-10-8-28(9-11-29)22(32)15-4-2-1-3-5-15/h1-7,12-14,26H,8-11H2
InChIKey
PTRVCAWQJHDLGN-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,2,4-triazol-1-yl)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

446.15027 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15755 201.7
[M+Na]+ 469.13949 208.0
[M-H]- 445.14299 206.2
[M+NH4]+ 464.18409 205.0
[M+K]+ 485.11343 200.7
[M+H-H2O]+ 429.14753 188.4
[M+HCOO]- 491.14847 211.3
[M+CH3COO]- 505.16412 207.7
[M+Na-2H]- 467.12494 197.6
[M]+ 446.14972 198.3
[M]- 446.15082 198.3
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