CID 3071025

Quinoline, 8-((4,5-diphenyl-4h-1,2,4-triazol-3-yl)thio)-5-nitro-

Structural Information

Molecular Formula
C23H15N5O2S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC4=C5C(=C(C=C4)[N+](=O)[O-])C=CC=N5
InChI
InChI=1S/C23H15N5O2S/c29-28(30)19-13-14-20(21-18(19)12-7-15-24-21)31-23-26-25-22(16-8-3-1-4-9-16)27(23)17-10-5-2-6-11-17/h1-15H
InChIKey
RAPJMMAHETVTFD-UHFFFAOYSA-N
Compound name
8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

425.09464 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10192 197.7
[M+Na]+ 448.08386 206.2
[M-H]- 424.08736 207.2
[M+NH4]+ 443.12846 203.6
[M+K]+ 464.05780 193.4
[M+H-H2O]+ 408.09190 189.7
[M+HCOO]- 470.09284 213.8
[M+CH3COO]- 484.10849 219.0
[M+Na-2H]- 446.06931 203.8
[M]+ 425.09409 198.6
[M]- 425.09519 198.6
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

patents stripe