CID 3088133

116989-72-1

Structural Information

Molecular Formula
C23H15ClN6S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)CN3C4=C(C=C(C=C4)Cl)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C23H15ClN6S/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/h1-12H,13H2,(H,28,31)
InChIKey
AJOZQCOZKJGCSZ-UHFFFAOYSA-N
Compound name
3-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.07675 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.08403 203.2
[M+Na]+ 465.06597 219.5
[M-H]- 441.06947 209.3
[M+NH4]+ 460.11057 212.4
[M+K]+ 481.03991 207.9
[M+H-H2O]+ 425.07401 193.2
[M+HCOO]- 487.07495 210.9
[M+CH3COO]- 501.09060 212.5
[M+Na-2H]- 463.05142 204.4
[M]+ 442.07620 210.9
[M]- 442.07730 210.9
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.