CID 5275122

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

Structural Information

Molecular Formula
C20H14ClFN4S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SC/C(=C\C4=CC=CC=C4Cl)/F
InChI
InChI=1S/C20H14ClFN4S/c21-18-10-4-2-7-15(18)12-16(22)13-27-20-23-24-25-26(20)19-11-5-8-14-6-1-3-9-17(14)19/h1-12H,13H2/b16-12+
InChIKey
VZFMMHBEBGVUKL-FOWTUZBSSA-N
Compound name
5-[(E)-3-(2-chlorophenyl)-2-fluoroprop-2-enyl]sulfanyl-1-naphthalen-1-yltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0612 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06848 188.7
[M+Na]+ 419.05042 200.7
[M-H]- 395.05392 193.4
[M+NH4]+ 414.09502 198.7
[M+K]+ 435.02436 190.7
[M+H-H2O]+ 379.05846 177.4
[M+HCOO]- 441.05940 197.7
[M+CH3COO]- 455.07505 198.1
[M+Na-2H]- 417.03587 189.8
[M]+ 396.06065 193.5
[M]- 396.06175 193.5
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.