CID 13428696

Brn 4618564

Structural Information

Molecular Formula
C28H22ClFN4O2
SMILES
CC(=O)N1C(CC(=N1)C2=CC=CC=C2N3C(C(C3=O)Cl)C4=CNC5=CC=CC=C54)C6=CC=CC=C6F
InChI
InChI=1S/C28H22ClFN4O2/c1-16(35)34-25(18-9-2-5-11-21(18)30)14-23(32-34)19-10-4-7-13-24(19)33-27(26(29)28(33)36)20-15-31-22-12-6-3-8-17(20)22/h2-13,15,25-27,31H,14H2,1H3
InChIKey
VBJDIKPFFHDUPL-UHFFFAOYSA-N
Compound name
1-[2-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-chloro-4-(1H-indol-3-yl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.14154 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.14882 216.5
[M+Na]+ 523.13076 225.7
[M-H]- 499.13426 226.1
[M+NH4]+ 518.17536 216.4
[M+K]+ 539.10470 218.7
[M+H-H2O]+ 483.13880 198.9
[M+HCOO]- 545.13974 225.1
[M+CH3COO]- 559.15539 223.4
[M+Na-2H]- 521.11621 209.4
[M]+ 500.14099 226.3
[M]- 500.14209 226.3
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

No patent data available for this compound.