CID 5275148

2-[2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylethyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C21H15N5O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCN4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C21H15N5O2S/c27-19-16-9-3-4-10-17(16)20(28)25(19)12-13-29-21-22-23-24-26(21)18-11-5-7-14-6-1-2-8-15(14)18/h1-11H,12-13H2
InChIKey
WJGJZKKNPJCUDR-UHFFFAOYSA-N
Compound name
2-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.09464 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10192 195.2
[M+Na]+ 424.08386 208.2
[M-H]- 400.08736 202.3
[M+NH4]+ 419.12846 205.8
[M+K]+ 440.05780 200.2
[M+H-H2O]+ 384.09190 185.5
[M+HCOO]- 446.09284 209.2
[M+CH3COO]- 460.10849 205.2
[M+Na-2H]- 422.06931 194.9
[M]+ 401.09409 201.6
[M]- 401.09519 201.6
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.