CID 11596933

3-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)propanamide

Structural Information

Molecular Formula
C20H16N6O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H16N6O3S/c27-19(21-16-9-3-4-10-18(16)26(28)29)12-13-30-20-22-23-24-25(20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2,(H,21,27)
InChIKey
CNQJHSIVTCELSQ-UHFFFAOYSA-N
Compound name
3-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.10046 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10774 192.2
[M+Na]+ 443.08968 198.8
[M-H]- 419.09318 198.6
[M+NH4]+ 438.13428 198.3
[M+K]+ 459.06362 187.7
[M+H-H2O]+ 403.09772 185.3
[M+HCOO]- 465.09866 208.7
[M+CH3COO]- 479.11431 218.8
[M+Na-2H]- 441.07513 199.2
[M]+ 420.09991 193.9
[M]- 420.10101 193.9
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.