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 194.1
[M+Na]+ 425.10427 202.1
[M-H]- 401.10777 201.9
[M+NH4]+ 420.14887 201.0
[M+K]+ 441.07821 194.7
[M+H-H2O]+ 385.11231 182.3
[M+HCOO]- 447.11325 208.7
[M+CH3COO]- 461.12890 202.8
[M+Na-2H]- 423.08972 194.7
[M]+ 402.11450 197.5
[M]- 402.11560 197.5
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.