CID 6320493

3-[1-(1-naphthyl)tetrazol-5-yl]-n-(2-nitrophenyl)prop-2-enamide

Structural Information

Molecular Formula
C20H14N6O3
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)C=CC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H14N6O3/c27-20(21-16-9-3-4-10-18(16)26(28)29)13-12-19-22-23-24-25(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-13H,(H,21,27)
InChIKey
BURGPLBTQVXMBT-UHFFFAOYSA-N
Compound name
3-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.11273 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12001 186.8
[M+Na]+ 409.10195 193.3
[M-H]- 385.10545 193.1
[M+NH4]+ 404.14655 193.3
[M+K]+ 425.07589 182.3
[M+H-H2O]+ 369.10999 178.8
[M+HCOO]- 431.11093 208.0
[M+CH3COO]- 445.12658 213.9
[M+Na-2H]- 407.08740 195.4
[M]+ 386.11218 185.9
[M]- 386.11328 185.9
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.