CID 5275142

1-(2-chlorophenyl)-3-[2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylethyl]urea

Structural Information

Molecular Formula
C20H17ClN6OS
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCNC(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C20H17ClN6OS/c21-16-9-3-4-10-17(16)23-19(28)22-12-13-29-20-24-25-26-27(20)18-11-5-7-14-6-1-2-8-15(14)18/h1-11H,12-13H2,(H2,22,23,28)
InChIKey
NVLYWNYTPTVALB-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0873 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09458 193.8
[M+Na]+ 447.07652 203.7
[M-H]- 423.08002 200.0
[M+NH4]+ 442.12112 202.1
[M+K]+ 463.05046 194.9
[M+H-H2O]+ 407.08456 183.4
[M+HCOO]- 469.08550 206.2
[M+CH3COO]- 483.10115 202.7
[M+Na-2H]- 445.06197 198.3
[M]+ 424.08675 199.7
[M]- 424.08785 199.7
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.