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 218.3
[M+Na]+ 557.03252 232.9
[M-H]- 533.03602 223.9
[M+NH4]+ 552.07712 224.2
[M+K]+ 573.00646 223.5
[M+H-H2O]+ 517.04056 208.3
[M+HCOO]- 579.04150 219.6
[M+CH3COO]- 593.05715 225.8
[M+Na-2H]- 555.01797 217.4
[M]+ 534.04275 230.0
[M]- 534.04385 230.0
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.