CID 506371

1-(4-chloro-1h-indol-3-yl)-2-[4-[4-(2-pyridyl)-2-sulfanyl-benzoyl]piperazin-1-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C26H21ClN4O3S
SMILES
C1CN(CCN1C(=O)C2=C(C=C(C=C2)C3=CC=CC=N3)S)C(=O)C(=O)C4=CNC5=C4C(=CC=C5)Cl
InChI
InChI=1S/C26H21ClN4O3S/c27-19-4-3-6-21-23(19)18(15-29-21)24(32)26(34)31-12-10-30(11-13-31)25(33)17-8-7-16(14-22(17)35)20-5-1-2-9-28-20/h1-9,14-15,29,35H,10-13H2
InChIKey
UYUWWXDBHQCPHT-UHFFFAOYSA-N
Compound name
1-(4-chloro-1H-indol-3-yl)-2-[4-(4-pyridin-2-yl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.1023 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.10958 215.3
[M+Na]+ 527.09152 222.6
[M-H]- 503.09502 222.6
[M+NH4]+ 522.13612 219.2
[M+K]+ 543.06546 214.2
[M+H-H2O]+ 487.09956 204.7
[M+HCOO]- 549.10050 217.9
[M+CH3COO]- 563.11615 221.4
[M+Na-2H]- 525.07697 211.2
[M]+ 504.10175 217.2
[M]- 504.10285 217.2
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.