CID 5275116

N-(2-chlorophenyl)-2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-thioacetamide

Structural Information

Molecular Formula
C19H14ClN5S2
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=S)NC4=CC=CC=C4Cl
InChI
InChI=1S/C19H14ClN5S2/c20-15-9-3-4-10-16(15)21-18(26)12-27-19-22-23-24-25(19)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,21,26)
InChIKey
XCMCQFBYRUPSBE-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0379 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.04518 187.4
[M+Na]+ 434.02712 199.7
[M-H]- 410.03062 193.7
[M+NH4]+ 429.07172 197.4
[M+K]+ 450.00106 189.6
[M+H-H2O]+ 394.03516 179.1
[M+HCOO]- 456.03610 194.2
[M+CH3COO]- 470.05175 197.0
[M+Na-2H]- 432.01257 189.8
[M]+ 411.03735 193.3
[M]- 411.03845 193.3
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.