CID 3071026

Brn 5654173

Structural Information

Molecular Formula
C22H14N6O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SC3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=N4)C5=CC=NC=C5
InChI
InChI=1S/C22H14N6O2S/c29-28(30)18-8-9-19(20-17(18)7-4-12-24-20)31-22-26-25-21(15-10-13-23-14-11-15)27(22)16-5-2-1-3-6-16/h1-14H
InChIKey
MNJJGQZQQPHWAV-UHFFFAOYSA-N
Compound name
5-nitro-8-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0899 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.09718 196.4
[M+Na]+ 449.07912 205.4
[M-H]- 425.08262 204.8
[M+NH4]+ 444.12372 201.0
[M+K]+ 465.05306 192.3
[M+H-H2O]+ 409.08716 188.1
[M+HCOO]- 471.08810 211.4
[M+CH3COO]- 485.10375 219.0
[M+Na-2H]- 447.06457 203.2
[M]+ 426.08935 197.3
[M]- 426.09045 197.3
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.