CID 5275080

N-(2-acetylphenyl)-2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C21H17N5O2S
SMILES
CC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=NN2C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H17N5O2S/c1-14(27)16-9-4-5-11-18(16)22-20(28)13-29-21-23-24-25-26(21)19-12-6-8-15-7-2-3-10-17(15)19/h2-12H,13H2,1H3,(H,22,28)
InChIKey
VPSKURDBTGQKQD-UHFFFAOYSA-N
Compound name
N-(2-acetylphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1103 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.11758 193.7
[M+Na]+ 426.09952 203.0
[M-H]- 402.10302 200.2
[M+NH4]+ 421.14412 201.9
[M+K]+ 442.07346 195.7
[M+H-H2O]+ 386.10756 183.2
[M+HCOO]- 448.10850 208.7
[M+CH3COO]- 462.12415 202.8
[M+Na-2H]- 424.08497 196.1
[M]+ 403.10975 198.5
[M]- 403.11085 198.5
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.