CID 3077103

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

Structural Information

Molecular Formula
C17H16F3N5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC(CNC3=CC=CC(=C3)C(F)(F)F)O
InChI
InChI=1S/C17H16F3N5OS/c18-17(19,20)12-5-4-6-13(9-12)21-10-15(26)11-27-16-22-23-24-25(16)14-7-2-1-3-8-14/h1-9,15,21,26H,10-11H2
InChIKey
RWJHEZUBKOGDGC-UHFFFAOYSA-N
Compound name
1-(1-phenyltetrazol-5-yl)sulfanyl-3-[3-(trifluoromethyl)anilino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.10275 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11003 184.8
[M+Na]+ 418.09197 192.7
[M-H]- 394.09547 184.7
[M+NH4]+ 413.13657 191.7
[M+K]+ 434.06591 185.1
[M+H-H2O]+ 378.10001 172.2
[M+HCOO]- 440.10095 194.3
[M+CH3COO]- 454.11660 216.4
[M+Na-2H]- 416.07742 185.6
[M]+ 395.10220 183.0
[M]- 395.10330 183.0
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.