CID 3077105

1-((4-fluorophenyl)amino)-3-((1-phenyl-1h-tetrazol-5-yl)thio)-2-propanol

Structural Information

Molecular Formula
C16H16FN5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC(CNC3=CC=C(C=C3)F)O
InChI
InChI=1S/C16H16FN5OS/c17-12-6-8-13(9-7-12)18-10-15(23)11-24-16-19-20-21-22(16)14-4-2-1-3-5-14/h1-9,15,18,23H,10-11H2
InChIKey
RUMDPIABWWMYSM-UHFFFAOYSA-N
Compound name
1-(4-fluoroanilino)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

345.10596 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11324 174.4
[M+Na]+ 368.09518 182.5
[M-H]- 344.09868 176.9
[M+NH4]+ 363.13978 183.5
[M+K]+ 384.06912 175.5
[M+H-H2O]+ 328.10322 163.4
[M+HCOO]- 390.10416 188.0
[M+CH3COO]- 404.11981 183.4
[M+Na-2H]- 366.08063 175.9
[M]+ 345.10541 175.0
[M]- 345.10651 175.0
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.