CID 11532273

Acetamide, n-(4-chloro-2-nitrophenyl)-2-[[1-(1-naphthalenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C19H13ClN6O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H13ClN6O3S/c20-13-8-9-15(17(10-13)26(28)29)21-18(27)11-30-19-22-23-24-25(19)16-7-3-5-12-4-1-2-6-14(12)16/h1-10H,11H2,(H,21,27)
InChIKey
LKCYNEACLWOBPF-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-nitrophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.04584 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.05312 195.2
[M+Na]+ 463.03506 203.3
[M-H]- 439.03856 201.7
[M+NH4]+ 458.07966 201.5
[M+K]+ 479.00900 191.7
[M+H-H2O]+ 423.04310 189.1
[M+HCOO]- 485.04404 207.3
[M+CH3COO]- 499.05969 220.5
[M+Na-2H]- 461.02051 201.3
[M]+ 440.04529 199.2
[M]- 440.04639 199.2
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.