CID 16729632

(2r,3r)-2-(2,4-difluorophenyl)-3-(6-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C19H16F2N6O3
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=C(C=CC(=C4)[N+](=O)[O-])C=N3
InChI
InChI=1S/C19H16F2N6O3/c1-12(26-18-7-15(27(29)30)4-2-13(18)8-23-26)19(28,9-25-11-22-10-24-25)16-5-3-14(20)6-17(16)21/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1
InChIKey
AUWIFIFFUIKVFO-CWTRNNRKSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(6-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.12518 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13246 190.2
[M+Na]+ 437.11440 197.9
[M-H]- 413.11790 193.0
[M+NH4]+ 432.15900 196.4
[M+K]+ 453.08834 187.8
[M+H-H2O]+ 397.12244 182.4
[M+HCOO]- 459.12338 204.9
[M+CH3COO]- 473.13903 216.0
[M+Na-2H]- 435.09985 195.3
[M]+ 414.12463 188.8
[M]- 414.12573 188.8
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.