CID 1716299

Mls000543617

Structural Information

Molecular Formula
C22H24BrClN6OS
SMILES
COCCCN1CCN(CC1)C2=NN=C3N2C4=C(C=C(S4)Br)C(=NC3)C5=CC=CC=C5Cl
InChI
InChI=1S/C22H24BrClN6OS/c1-31-12-4-7-28-8-10-29(11-9-28)22-27-26-19-14-25-20(15-5-2-3-6-17(15)24)16-13-18(23)32-21(16)30(19)22/h2-3,5-6,13H,4,7-12,14H2,1H3
InChIKey
DNGSMWKVABJHOC-UHFFFAOYSA-N
Compound name
4-bromo-7-(2-chlorophenyl)-13-[4-(3-methoxypropyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

534.0604 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.06768 210.4
[M+Na]+ 557.04962 215.0
[M+NH4]+ 552.09422 213.4
[M+K]+ 573.02356 214.4
[M-H]- 533.05312 212.1
[M+Na-2H]- 555.03507 212.0
[M]+ 534.05985 211.2
[M]- 534.06095 211.2
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.