CID 3066205

109758-06-7

Structural Information

Molecular Formula
C13H13N5OS
SMILES
C1=CC=C(C=C1)C2=CSC(=O)N2CCCC3=NNN=N3
InChI
InChI=1S/C13H13N5OS/c19-13-18(8-4-7-12-14-16-17-15-12)11(9-20-13)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15,16,17)
InChIKey
YQADMCOXKMFZNJ-UHFFFAOYSA-N
Compound name
4-phenyl-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.08408 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09136 161.8
[M+Na]+ 310.07330 173.9
[M-H]- 286.07680 165.8
[M+NH4]+ 305.11790 174.6
[M+K]+ 326.04724 167.7
[M+H-H2O]+ 270.08134 152.7
[M+HCOO]- 332.08228 178.6
[M+CH3COO]- 346.09793 173.5
[M+Na-2H]- 308.05875 162.5
[M]+ 287.08353 165.7
[M]- 287.08463 165.7
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.