CID 5275153

1-(2-chlorophenyl)-3-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-pyrrolidin-2-one

Structural Information

Molecular Formula
C21H16ClN5OS
SMILES
C1CN(C(=O)C1SC2=NN=NN2C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5Cl
InChI
InChI=1S/C21H16ClN5OS/c22-16-9-3-4-10-18(16)26-13-12-19(20(26)28)29-21-23-24-25-27(21)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,19H,12-13H2
InChIKey
AIIUEKKEFVIGGZ-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.07642 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08370 198.3
[M+Na]+ 444.06564 210.9
[M-H]- 420.06914 207.1
[M+NH4]+ 439.11024 207.8
[M+K]+ 460.03958 202.1
[M+H-H2O]+ 404.07368 187.6
[M+HCOO]- 466.07462 207.4
[M+CH3COO]- 480.09027 207.8
[M+Na-2H]- 442.05109 195.6
[M]+ 421.07587 203.3
[M]- 421.07697 203.3
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.