CID 5481908

Chembl299670

Structural Information

Molecular Formula
C17H16BrF2N5O2S
SMILES
CC1=C(SC(=N1)Br)C(=O)N[C@H](C)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C17H16BrF2N5O2S/c1-9-14(28-16(18)23-9)15(26)24-10(2)17(27,6-25-8-21-7-22-25)12-4-3-11(19)5-13(12)20/h3-5,7-8,10,27H,6H2,1-2H3,(H,24,26)/t10-,17-/m1/s1
InChIKey
JNVSGTAUVGPCEU-BMLIUANNSA-N
Compound name
2-bromo-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.0176 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.02488 189.2
[M+Na]+ 494.00682 202.0
[M-H]- 470.01032 195.3
[M+NH4]+ 489.05142 200.1
[M+K]+ 509.98076 188.8
[M+H-H2O]+ 454.01486 186.3
[M+HCOO]- 516.01580 200.2
[M+CH3COO]- 530.03145 225.3
[M+Na-2H]- 491.99227 188.7
[M]+ 471.01705 210.2
[M]- 471.01815 210.2
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.