CID 5275131

2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylethyl 2-chlorobenzoate

Structural Information

Molecular Formula
C20H15ClN4O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCOC(=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H15ClN4O2S/c21-17-10-4-3-9-16(17)19(26)27-12-13-28-20-22-23-24-25(20)18-11-5-7-14-6-1-2-8-15(14)18/h1-11H,12-13H2
InChIKey
CMWTWZZGPWUKOL-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.06042 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.06770 192.5
[M+Na]+ 433.04964 203.8
[M-H]- 409.05314 198.8
[M+NH4]+ 428.09424 201.8
[M+K]+ 449.02358 195.8
[M+H-H2O]+ 393.05768 182.0
[M+HCOO]- 455.05862 202.9
[M+CH3COO]- 469.07427 202.1
[M+Na-2H]- 431.03509 194.6
[M]+ 410.05987 200.7
[M]- 410.06097 200.7
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.