CID 5275145

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

Structural Information

Molecular Formula
C20H17N7O3
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)CNCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H17N7O3/c28-20(22-16-9-3-4-10-18(16)27(29)30)13-21-12-19-23-24-25-26(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,21H,12-13H2,(H,22,28)
InChIKey
HMLWBKLOTCSHLC-UHFFFAOYSA-N
Compound name
2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.13928 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14656 186.9
[M+Na]+ 426.12850 191.9
[M-H]- 402.13200 193.2
[M+NH4]+ 421.17310 192.4
[M+K]+ 442.10244 181.8
[M+H-H2O]+ 386.13654 178.6
[M+HCOO]- 448.13748 209.0
[M+CH3COO]- 462.15313 220.3
[M+Na-2H]- 424.11395 197.0
[M]+ 403.13873 186.1
[M]- 403.13983 186.1
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.