CID 16729634

(2r,3r)-3-(5-aminoindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C19H18F2N6O
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=C(C=C(C=C4)N)C=N3
InChI
InChI=1S/C19H18F2N6O/c1-12(27-18-5-3-15(22)6-13(18)8-24-27)19(28,9-26-11-23-10-25-26)16-4-2-14(20)7-17(16)21/h2-8,10-12,28H,9,22H2,1H3/t12-,19-/m1/s1
InChIKey
NJPXGABTFHAZOJ-CWTRNNRKSA-N
Compound name
(2R,3R)-3-(5-aminoindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

384.151 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15828 188.0
[M+Na]+ 407.14022 197.9
[M-H]- 383.14372 190.2
[M+NH4]+ 402.18482 196.3
[M+K]+ 423.11416 190.6
[M+H-H2O]+ 367.14826 176.1
[M+HCOO]- 429.14920 202.4
[M+CH3COO]- 443.16485 196.6
[M+Na-2H]- 405.12567 189.2
[M]+ 384.15045 187.4
[M]- 384.15155 187.4
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

patents stripe