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

literature stripe

Patent stripe

patents stripe