CID 3077100

2-((1-phenyl-1h-tetrazol-5-yl)thio)ethyl (1,1'-biphenyl)-4-carboxylate

Structural Information

Molecular Formula
C22H18N4O2S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCCSC3=NN=NN3C4=CC=CC=C4
InChI
InChI=1S/C22H18N4O2S/c27-21(19-13-11-18(12-14-19)17-7-3-1-4-8-17)28-15-16-29-22-23-24-25-26(22)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKey
JHJOAMRKEOTZER-UHFFFAOYSA-N
Compound name
2-(1-phenyltetrazol-5-yl)sulfanylethyl 4-phenylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.11505 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12233 192.3
[M+Na]+ 425.10427 208.6
[M+NH4]+ 420.14887 199.1
[M+K]+ 441.07821 199.8
[M-H]- 401.10777 198.5
[M+Na-2H]- 423.08972 204.0
[M]+ 402.11450 196.9
[M]- 402.11560 196.9
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.