CID 11036392

4-pyrimidineethanol, 6-chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-, hydrochloride (1:1)

Structural Information

Molecular Formula
C16H13ClF3N5O
SMILES
CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3
InChIKey
BQDLXFABVRRDFU-UHFFFAOYSA-N
Compound name
3-(6-chloro-5-fluoropyrimidin-4-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

0
References

67
Patents

383.07608 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08336 183.2
[M+Na]+ 406.06530 194.0
[M-H]- 382.06880 182.2
[M+NH4]+ 401.10990 189.9
[M+K]+ 422.03924 185.7
[M+H-H2O]+ 366.07334 169.6
[M+HCOO]- 428.07428 190.2
[M+CH3COO]- 442.08993 191.3
[M+Na-2H]- 404.05075 183.9
[M]+ 383.07553 182.6
[M]- 383.07663 182.6
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

patents stripe