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

literature stripe

Patent stripe

patents stripe