CID 485901

1-(1,3-benzothiazol-2-yl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol

Structural Information

Molecular Formula
C19H13F5N4OS
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C(CN3C=NC=N3)(C4=CC=C(C=C4)C(F)(F)F)O)(F)F
InChI
InChI=1S/C19H13F5N4OS/c20-18(21,16-27-14-3-1-2-4-15(14)30-16)17(29,9-28-11-25-10-26-28)12-5-7-13(8-6-12)19(22,23)24/h1-8,10-11,29H,9H2
InChIKey
VSUQUWCFKCTALN-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.07303 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08031 196.1
[M+Na]+ 463.06225 207.4
[M-H]- 439.06575 196.1
[M+NH4]+ 458.10685 204.8
[M+K]+ 479.03619 199.8
[M+H-H2O]+ 423.07029 184.2
[M+HCOO]- 485.07123 202.0
[M+CH3COO]- 499.08688 203.8
[M+Na-2H]- 461.04770 198.1
[M]+ 440.07248 194.7
[M]- 440.07358 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.