CID 5275176

2-[[5-ethyl-4-(1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C22H19N5O3S
SMILES
CCC1=NN=C(N1C2=CC=CC3=CC=CC=C32)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C22H19N5O3S/c1-2-20-24-25-22(26(20)18-13-7-9-15-8-3-4-10-16(15)18)31-14-21(28)23-17-11-5-6-12-19(17)27(29)30/h3-13H,2,14H2,1H3,(H,23,28)
InChIKey
SKSQKAGKJJGBTN-UHFFFAOYSA-N
Compound name
2-[(5-ethyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.12085 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12813 199.4
[M+Na]+ 456.11007 205.9
[M-H]- 432.11357 207.0
[M+NH4]+ 451.15467 206.5
[M+K]+ 472.08401 194.8
[M+H-H2O]+ 416.11811 192.9
[M+HCOO]- 478.11905 216.4
[M+CH3COO]- 492.13470 222.9
[M+Na-2H]- 454.09552 204.3
[M]+ 433.12030 201.8
[M]- 433.12140 201.8
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.