CID 5481907

Chembl301190

Structural Information

Molecular Formula
C18H19F2N5O2S
SMILES
CC1=C(SC(=N1)C)C(=O)N[C@H](C)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C18H19F2N5O2S/c1-10-16(28-12(3)23-10)17(26)24-11(2)18(27,7-25-9-21-8-22-25)14-5-4-13(19)6-15(14)20/h4-6,8-9,11,27H,7H2,1-3H3,(H,24,26)/t11-,18-/m1/s1
InChIKey
OCZCAGMYOPBMJH-ADLMAVQZSA-N
Compound name
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.12274 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13002 191.6
[M+Na]+ 430.11196 201.1
[M-H]- 406.11546 194.9
[M+NH4]+ 425.15656 200.7
[M+K]+ 446.08590 195.4
[M+H-H2O]+ 390.12000 181.5
[M+HCOO]- 452.12094 203.5
[M+CH3COO]- 466.13659 221.0
[M+Na-2H]- 428.09741 188.4
[M]+ 407.12219 194.7
[M]- 407.12329 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.