CID 394895

Nsc698986

Structural Information

Molecular Formula
C23H21BrN6O
SMILES
C1CCC(CC1)N2C(=NNC2=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C23H21BrN6O/c24-14-10-11-19-16(12-14)21-22(26-18-9-5-4-8-17(18)25-21)29(19)13-20-27-28-23(31)30(20)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,28,31)
InChIKey
BYBLYGQFUXYQTB-UHFFFAOYSA-N
Compound name
3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.096 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.10328 205.8
[M+Na]+ 499.08522 218.6
[M-H]- 475.08872 213.0
[M+NH4]+ 494.12982 215.4
[M+K]+ 515.05916 204.0
[M+H-H2O]+ 459.09326 201.7
[M+HCOO]- 521.09420 216.5
[M+CH3COO]- 535.10985 215.0
[M+Na-2H]- 497.07067 207.4
[M]+ 476.09545 223.8
[M]- 476.09655 223.8
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.