CID 135409165

Nsc662445

Structural Information

Molecular Formula
C26H26BrN3O
SMILES
C1C2CC3CC1CC(C2)(C3)NC4=NC5=CC=CC=C5N=C4/C=C(/C6=CC=C(C=C6)Br)\O
InChI
InChI=1S/C26H26BrN3O/c27-20-7-5-19(6-8-20)24(31)12-23-25(29-22-4-2-1-3-21(22)28-23)30-26-13-16-9-17(14-26)11-18(10-16)15-26/h1-8,12,16-18,31H,9-11,13-15H2,(H,29,30)/b24-12-
InChIKey
MGLBSMSUWWITRP-MSXFZWOLSA-N
Compound name
(Z)-2-[3-(1-adamantylamino)quinoxalin-2-yl]-1-(4-bromophenyl)ethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.12592 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.13320 199.2
[M+Na]+ 498.11514 201.1
[M-H]- 474.11864 198.9
[M+NH4]+ 493.15974 213.5
[M+K]+ 514.08908 189.3
[M+H-H2O]+ 458.12318 192.8
[M+HCOO]- 520.12412 199.0
[M+CH3COO]- 534.13977 204.0
[M+Na-2H]- 496.10059 207.6
[M]+ 475.12537 213.3
[M]- 475.12647 213.3
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.