CID 3088143

116989-82-3

Structural Information

Molecular Formula
C25H16Cl2N6O2S
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Cl)N(C3=N2)CC5=NN=C(N5C6=CC=C(C=C6)Cl)SCC(=O)O
InChI
InChI=1S/C25H16Cl2N6O2S/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
GQBFYTCXYOJENU-UHFFFAOYSA-N
Compound name
2-[[5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.0433 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.05058 222.5
[M+Na]+ 557.03252 242.8
[M+NH4]+ 552.07712 229.5
[M+K]+ 573.00646 233.9
[M-H]- 533.03602 227.4
[M+Na-2H]- 555.01797 230.0
[M]+ 534.04275 228.1
[M]- 534.04385 228.1
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.