CID 5275144

2-[[1-(1-naphthyl)tetrazol-5-yl]methoxy]-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C20H16N6O4
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)COCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H16N6O4/c27-20(21-16-9-3-4-10-18(16)26(28)29)13-30-12-19-22-23-24-25(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2,(H,21,27)
InChIKey
GWIRESHPAPAVQM-UHFFFAOYSA-N
Compound name
2-[(1-naphthalen-1-yltetrazol-5-yl)methoxy]-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1233 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13058 189.0
[M+Na]+ 427.11252 194.6
[M-H]- 403.11602 195.3
[M+NH4]+ 422.15712 194.6
[M+K]+ 443.08646 185.1
[M+H-H2O]+ 387.12056 180.6
[M+HCOO]- 449.12150 210.1
[M+CH3COO]- 463.13715 217.5
[M+Na-2H]- 425.09797 198.0
[M]+ 404.12275 190.0
[M]- 404.12385 190.0
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.