CID 5275120

1-(1-naphthyl)-5-[(e)-3-(2-nitrophenyl)allyl]sulfanyl-tetrazole

Structural Information

Molecular Formula
C20H15N5O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SC/C=C/C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O2S/c26-25(27)18-12-4-2-8-16(18)10-6-14-28-20-21-22-23-24(20)19-13-5-9-15-7-1-3-11-17(15)19/h1-13H,14H2/b10-6+
InChIKey
HGETYLSVHOAHMM-UXBLZVDNSA-N
Compound name
1-naphthalen-1-yl-5-[(E)-3-(2-nitrophenyl)prop-2-enyl]sulfanyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.09464 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10192 189.4
[M+Na]+ 412.08386 198.0
[M-H]- 388.08736 195.7
[M+NH4]+ 407.12846 197.4
[M+K]+ 428.05780 185.6
[M+H-H2O]+ 372.09190 182.6
[M+HCOO]- 434.09284 205.8
[M+CH3COO]- 448.10849 211.3
[M+Na-2H]- 410.06931 195.3
[M]+ 389.09409 191.0
[M]- 389.09519 191.0
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.