CID 5275130

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

Structural Information

Molecular Formula
C20H15N5O4S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCOC(=O)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O4S/c26-19(16-9-3-4-10-18(16)25(27)28)29-12-13-30-20-21-22-23-24(20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2
InChIKey
DFNVXWJKOVTLIW-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl 2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.08447 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09175 194.6
[M+Na]+ 444.07369 201.8
[M-H]- 420.07719 201.0
[M+NH4]+ 439.11829 200.8
[M+K]+ 460.04763 191.4
[M+H-H2O]+ 404.08173 187.7
[M+HCOO]- 466.08267 210.2
[M+CH3COO]- 480.09832 216.1
[M+Na-2H]- 442.05914 200.4
[M]+ 421.08392 198.0
[M]- 421.08502 198.0
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.