CID 487681

(2r)-2-(2,4-difluorophenyl)-1,1-difluoro-1-pentylsulfonyl-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C16H19F4N3O3S
SMILES
CCCCCS(=O)(=O)C([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)(F)F
InChI
InChI=1S/C16H19F4N3O3S/c1-2-3-4-7-27(25,26)16(19,20)15(24,9-23-11-21-10-22-23)13-6-5-12(17)8-14(13)18/h5-6,8,10-11,24H,2-4,7,9H2,1H3/t15-/m0/s1
InChIKey
CCUGSQMULSGHDP-HNNXBMFYSA-N
Compound name
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-pentylsulfonyl-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.10834 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11562 190.9
[M+Na]+ 432.09756 199.3
[M-H]- 408.10106 187.7
[M+NH4]+ 427.14216 199.2
[M+K]+ 448.07150 193.4
[M+H-H2O]+ 392.10560 179.8
[M+HCOO]- 454.10654 197.0
[M+CH3COO]- 468.12219 216.0
[M+Na-2H]- 430.08301 191.7
[M]+ 409.10779 190.8
[M]- 409.10889 190.8
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.