CID 5275155

Schembl1702862

Structural Information

Molecular Formula
C20H15N5O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C=NN=C3SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O3S/c26-19(22-16-9-3-4-10-18(16)25(27)28)12-29-20-23-21-13-24(20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,13H,12H2,(H,22,26)
InChIKey
HWNHPUDQMYZUGV-UHFFFAOYSA-N
Compound name
2-[(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

8
Patents

405.08957 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09685 189.5
[M+Na]+ 428.07879 196.2
[M-H]- 404.08229 197.1
[M+NH4]+ 423.12339 197.6
[M+K]+ 444.05273 185.4
[M+H-H2O]+ 388.08683 183.2
[M+HCOO]- 450.08777 207.3
[M+CH3COO]- 464.10342 216.0
[M+Na-2H]- 426.06424 196.1
[M]+ 405.08902 190.9
[M]- 405.09012 190.9
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.