CID 3059368

76351-98-9

Structural Information

Molecular Formula
C20H24BrN3O2S
SMILES
COC1=CC(=C(C=C1C(=O)NC2CC3CCC(C2)N3CC4=CC=CS4)Br)N
InChI
InChI=1S/C20H24BrN3O2S/c1-26-19-10-18(22)17(21)9-16(19)20(25)23-12-7-13-4-5-14(8-12)24(13)11-15-3-2-6-27-15/h2-3,6,9-10,12-14H,4-5,7-8,11,22H2,1H3,(H,23,25)
InChIKey
XKFUBWBKQRJZBJ-UHFFFAOYSA-N
Compound name
4-amino-5-bromo-2-methoxy-N-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.07727 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08455 194.4
[M+Na]+ 472.06649 203.0
[M-H]- 448.06999 204.0
[M+NH4]+ 467.11109 211.1
[M+K]+ 488.04043 190.6
[M+H-H2O]+ 432.07453 193.7
[M+HCOO]- 494.07547 206.6
[M+CH3COO]- 508.09112 205.0
[M+Na-2H]- 470.05194 192.4
[M]+ 449.07672 212.8
[M]- 449.07782 212.8
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.