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 204.6
[M+Na]+ 557.04962 218.8
[M-H]- 533.05312 213.3
[M+NH4]+ 552.09422 214.3
[M+K]+ 573.02356 208.7
[M+H-H2O]+ 517.05766 200.0
[M+HCOO]- 579.05860 208.9
[M+CH3COO]- 593.07425 214.3
[M+Na-2H]- 555.03507 203.0
[M]+ 534.05985 225.2
[M]- 534.06095 225.2
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.