CID 5275150

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

Structural Information

Molecular Formula
C21H16N6O3
SMILES
C1C(C1C(=O)NC2=CC=CC=C2[N+](=O)[O-])C3=NN=NN3C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C21H16N6O3/c28-21(22-17-9-3-4-10-19(17)27(29)30)16-12-15(16)20-23-24-25-26(20)18-11-5-7-13-6-1-2-8-14(13)18/h1-11,15-16H,12H2,(H,22,28)
InChIKey
KDUBSWFULFWRDB-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)cyclopropane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1284 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13568 191.5
[M+Na]+ 423.11762 199.7
[M-H]- 399.12112 200.8
[M+NH4]+ 418.16222 193.3
[M+K]+ 439.09156 187.5
[M+H-H2O]+ 383.12566 184.6
[M+HCOO]- 445.12660 212.8
[M+CH3COO]- 459.14225 219.8
[M+Na-2H]- 421.10307 198.5
[M]+ 400.12785 192.5
[M]- 400.12895 192.5
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.