CID 3077106

133506-55-5

Structural Information

Molecular Formula
C17H15F4N5OS
SMILES
C1=CC(=CC(=C1)N2C(=NN=N2)SCC(CNC3=CC=C(C=C3)F)O)C(F)(F)F
InChI
InChI=1S/C17H15F4N5OS/c18-12-4-6-13(7-5-12)22-9-15(27)10-28-16-23-24-25-26(16)14-3-1-2-11(8-14)17(19,20)21/h1-8,15,22,27H,9-10H2
InChIKey
TYXZRUSBNFXDPK-UHFFFAOYSA-N
Compound name
1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.09335 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.10063 187.7
[M+Na]+ 436.08257 196.5
[M-H]- 412.08607 186.7
[M+NH4]+ 431.12717 194.2
[M+K]+ 452.05651 188.4
[M+H-H2O]+ 396.09061 174.5
[M+HCOO]- 458.09155 196.1
[M+CH3COO]- 472.10720 220.3
[M+Na-2H]- 434.06802 187.3
[M]+ 413.09280 185.4
[M]- 413.09390 185.4
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.