CID 3088144

116989-83-4

Structural Information

Molecular Formula
C25H16BrClN6O2S
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Cl)N(C3=N2)CC5=NN=C(N5C6=CC=C(C=C6)Br)SCC(=O)O
InChI
InChI=1S/C25H16BrClN6O2S/c26-14-5-8-16(9-6-14)33-21(30-31-25(33)36-13-22(34)35)12-32-20-10-7-15(27)11-17(20)23-24(32)29-19-4-2-1-3-18(19)28-23/h1-11H,12-13H2,(H,34,35)
InChIKey
BABLAKMJGGAYOR-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.99274 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.00002 223.2
[M+Na]+ 600.98196 232.6
[M+NH4]+ 596.02656 226.4
[M+K]+ 616.95590 230.3
[M-H]- 576.98546 226.0
[M+Na-2H]- 598.96741 226.7
[M]+ 577.99219 225.1
[M]- 577.99329 225.1
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.