CID 1619238

618880-63-0

Structural Information

Molecular Formula
C22H17ClN4O3S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H17ClN4O3S/c1-30-20-12-4-16(5-13-20)21-24-25-22(26(21)18-10-6-17(23)7-11-18)31-14-15-2-8-19(9-3-15)27(28)29/h2-13H,14H2,1H3
InChIKey
FMSFNVUAFZDQQD-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.07098 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.07826 202.0
[M+Na]+ 475.06020 220.2
[M+NH4]+ 470.10480 209.4
[M+K]+ 491.03414 212.9
[M-H]- 451.06370 210.4
[M+Na-2H]- 473.04565 213.0
[M]+ 452.07043 207.8
[M]- 452.07153 207.8
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.