CID 3087290

113825-88-0

Structural Information

Molecular Formula
C22H21BrClN5O2S
SMILES
C1COCCN1C(=O)CCC2=CC3=C(S2)N4C(=NN=C4CBr)CN=C3C5=CC=CC=C5Cl
InChI
InChI=1S/C22H21BrClN5O2S/c23-12-18-26-27-19-13-25-21(15-3-1-2-4-17(15)24)16-11-14(32-22(16)29(18)19)5-6-20(30)28-7-9-31-10-8-28/h1-4,11H,5-10,12-13H2
InChIKey
YDMJCEGWVXLXTB-UHFFFAOYSA-N
Compound name
3-[13-(bromomethyl)-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.0288 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.03608 208.2
[M+Na]+ 556.01802 212.3
[M+NH4]+ 551.06262 211.0
[M+K]+ 571.99196 212.6
[M-H]- 532.02152 210.7
[M+Na-2H]- 554.00347 209.4
[M]+ 533.02825 209.1
[M]- 533.02935 209.1
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.