CID 3088141

116989-80-1

Structural Information

Molecular Formula
C25H17ClN6O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)CN3C4=C(C=C(C=C4)Cl)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C25H17ClN6O2S/c26-15-10-11-20-17(12-15)23-24(28-19-9-5-4-8-18(19)27-23)31(20)13-21-29-30-25(35-14-22(33)34)32(21)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,33,34)
InChIKey
HSYYLWOSFDESJG-UHFFFAOYSA-N
Compound name
2-[[5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.0822 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.08948 215.3
[M+Na]+ 523.07142 234.9
[M+NH4]+ 518.11602 222.2
[M+K]+ 539.04536 226.8
[M-H]- 499.07492 220.2
[M+Na-2H]- 521.05687 223.3
[M]+ 500.08165 220.5
[M]- 500.08275 220.5
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.