CID 13428698

Brn 4620721

Structural Information

Molecular Formula
C29H25ClN4O3
SMILES
CC(=O)N1C(CC(=N1)C2=CC=CC=C2N3C(C(C3=O)Cl)C4=CNC5=CC=CC=C54)C6=CC=CC=C6OC
InChI
InChI=1S/C29H25ClN4O3/c1-17(35)34-25(20-11-5-8-14-26(20)37-2)15-23(32-34)19-10-4-7-13-24(19)33-28(27(30)29(33)36)21-16-31-22-12-6-3-9-18(21)22/h3-14,16,25,27-28,31H,15H2,1-2H3
InChIKey
KTAAXNUACQFQCF-UHFFFAOYSA-N
Compound name
1-[2-[2-acetyl-3-(2-methoxyphenyl)-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

512.1615 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.16878 219.5
[M+Na]+ 535.15072 227.6
[M-H]- 511.15422 230.2
[M+NH4]+ 530.19532 218.8
[M+K]+ 551.12466 221.9
[M+H-H2O]+ 495.15876 202.5
[M+HCOO]- 557.15970 228.8
[M+CH3COO]- 571.17535 226.3
[M+Na-2H]- 533.13617 212.7
[M]+ 512.16095 231.5
[M]- 512.16205 231.5
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.