CID 5275118

1-(1-naphthyl)-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole

Structural Information

Molecular Formula
C19H15N5O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C19H15N5O2S/c25-24(26)17-10-4-2-7-15(17)12-13-27-19-20-21-22-23(19)18-11-5-8-14-6-1-3-9-16(14)18/h1-11H,12-13H2
InChIKey
OPMRVGNZSKKMCU-UHFFFAOYSA-N
Compound name
1-naphthalen-1-yl-5-[2-(2-nitrophenyl)ethylsulfanyl]tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.09464 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10192 184.7
[M+Na]+ 400.08386 193.4
[M-H]- 376.08736 191.2
[M+NH4]+ 395.12846 193.3
[M+K]+ 416.05780 181.9
[M+H-H2O]+ 360.09190 178.1
[M+HCOO]- 422.09284 201.3
[M+CH3COO]- 436.10849 209.9
[M+Na-2H]- 398.06931 191.3
[M]+ 377.09409 186.8
[M]- 377.09519 186.8
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.