CID 5275114

4-[1-(1-naphthyl)tetrazol-5-yl]-n-(2-nitrophenyl)butanamide

Structural Information

Molecular Formula
C21H18N6O3
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)CCCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H18N6O3/c28-21(22-17-10-3-4-11-19(17)27(29)30)14-6-13-20-23-24-25-26(20)18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12H,6,13-14H2,(H,22,28)
InChIKey
ITKWFOJPNVBSNH-UHFFFAOYSA-N
Compound name
4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.14404 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15132 191.2
[M+Na]+ 425.13326 196.8
[M-H]- 401.13676 197.3
[M+NH4]+ 420.17786 197.1
[M+K]+ 441.10720 186.3
[M+H-H2O]+ 385.14130 182.9
[M+HCOO]- 447.14224 211.8
[M+CH3COO]- 461.15789 218.3
[M+Na-2H]- 423.11871 199.4
[M]+ 402.14349 191.3
[M]- 402.14459 191.3
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.