CID 13428697

Brn 4617434

Structural Information

Molecular Formula
C28H22Cl2N4O2
SMILES
CC(=O)N1C(CC(=N1)C2=CC=CC=C2N3C(C(C3=O)Cl)C4=CNC5=CC=CC=C54)C6=CC(=CC=C6)Cl
InChI
InChI=1S/C28H22Cl2N4O2/c1-16(35)34-25(17-7-6-8-18(29)13-17)14-23(32-34)20-10-3-5-12-24(20)33-27(26(30)28(33)36)21-15-31-22-11-4-2-9-19(21)22/h2-13,15,25-27,31H,14H2,1H3
InChIKey
QUPQYFRXCUBOKD-UHFFFAOYSA-N
Compound name
1-[2-[2-acetyl-3-(3-chlorophenyl)-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

516.112 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.11928 215.9
[M+Na]+ 539.10122 225.4
[M-H]- 515.10472 225.6
[M+NH4]+ 534.14582 215.9
[M+K]+ 555.07516 218.4
[M+H-H2O]+ 499.10926 199.0
[M+HCOO]- 561.11020 220.6
[M+CH3COO]- 575.12585 222.6
[M+Na-2H]- 537.08667 209.0
[M]+ 516.11145 227.7
[M]- 516.11255 227.7
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.