CID 476891

4-[2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-4-yl)propyl]thiazol-4-yl]benzonitrile

Structural Information

Molecular Formula
C22H17F2N5OS
SMILES
C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NN=C3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-12-26-27-13-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
InChIKey
VXBDSRSVDJWGBC-RCDICMHDSA-N
Compound name
4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-4-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

437.11218 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11946 203.2
[M+Na]+ 460.10140 214.6
[M-H]- 436.10490 205.8
[M+NH4]+ 455.14600 209.1
[M+K]+ 476.07534 205.8
[M+H-H2O]+ 420.10944 184.6
[M+HCOO]- 482.11038 211.0
[M+CH3COO]- 496.12603 209.4
[M+Na-2H]- 458.08685 199.1
[M]+ 437.11163 199.3
[M]- 437.11273 199.3
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.