CID 3127025

Chembl207900

Structural Information

Molecular Formula
C19H14N6O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C19H14N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h1-11H,12H2,(H,20,26)
InChIKey
AOSLCGQGWXABMG-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

21
Patents

406.0848 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09208 187.9
[M+Na]+ 429.07402 195.1
[M-H]- 405.07752 194.5
[M+NH4]+ 424.11862 194.6
[M+K]+ 445.04796 184.1
[M+H-H2O]+ 389.08206 181.3
[M+HCOO]- 451.08300 204.8
[M+CH3COO]- 465.09865 215.9
[M+Na-2H]- 427.05947 195.4
[M]+ 406.08425 189.4
[M]- 406.08535 189.4
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.