CID 5275112

Chembl395711

Structural Information

Molecular Formula
C20H16N6O3
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)CCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H16N6O3/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/h1-11H,12-13H2,(H,21,27)
InChIKey
OEILCULUUOZLAE-UHFFFAOYSA-N
Compound name
3-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

388.1284 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.13568 186.8
[M+Na]+ 411.11762 192.9
[M-H]- 387.12112 193.0
[M+NH4]+ 406.16222 193.2
[M+K]+ 427.09156 182.5
[M+H-H2O]+ 371.12566 178.6
[M+HCOO]- 433.12660 207.8
[M+CH3COO]- 447.14225 215.4
[M+Na-2H]- 409.10307 195.5
[M]+ 388.12785 186.6
[M]- 388.12895 186.6
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.