CID 5275119

5-[3-(2-chlorophenyl)propylsulfanyl]-1-(1-naphthyl)tetrazole

Structural Information

Molecular Formula
C20H17ClN4S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCCC4=CC=CC=C4Cl
InChI
InChI=1S/C20H17ClN4S/c21-18-12-4-2-8-16(18)10-6-14-26-20-22-23-24-25(20)19-13-5-9-15-7-1-3-11-17(15)19/h1-5,7-9,11-13H,6,10,14H2
InChIKey
JEILKIJJBLZLME-UHFFFAOYSA-N
Compound name
5-[3-(2-chlorophenyl)propylsulfanyl]-1-naphthalen-1-yltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.08624 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09352 187.0
[M+Na]+ 403.07546 199.0
[M-H]- 379.07896 192.9
[M+NH4]+ 398.12006 197.9
[M+K]+ 419.04940 189.6
[M+H-H2O]+ 363.08350 176.4
[M+HCOO]- 425.08444 197.9
[M+CH3COO]- 439.10009 197.1
[M+Na-2H]- 401.06091 189.6
[M]+ 380.08569 193.8
[M]- 380.08679 193.8
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.