CID 3005420

Nsc698984

Structural Information

Molecular Formula
C23H21BrN6S
SMILES
C1CCC(CC1)N2C(=NNC2=S)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C23H21BrN6S/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
QKWCHGIAVAZNMX-UHFFFAOYSA-N
Compound name
3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.07318 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.08046 199.4
[M+Na]+ 515.06240 214.5
[M-H]- 491.06590 207.3
[M+NH4]+ 510.10700 210.3
[M+K]+ 531.03634 199.4
[M+H-H2O]+ 475.07044 198.3
[M+HCOO]- 537.07138 207.1
[M+CH3COO]- 551.08703 209.7
[M+Na-2H]- 513.04785 200.5
[M]+ 492.07263 219.5
[M]- 492.07373 219.5
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.