CID 487678

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

Structural Information

Molecular Formula
C12H11F4N3O3S
SMILES
CS(=O)(=O)C(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)(F)F
InChI
InChI=1S/C12H11F4N3O3S/c1-23(21,22)12(15,16)11(20,5-19-7-17-6-18-19)9-3-2-8(13)4-10(9)14/h2-4,6-7,20H,5H2,1H3
InChIKey
KKHPTFRZYJCFOQ-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1,1-difluoro-1-methylsulfonyl-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

353.04572 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.05300 173.7
[M+Na]+ 376.03494 183.9
[M-H]- 352.03844 171.2
[M+NH4]+ 371.07954 184.2
[M+K]+ 392.00888 178.8
[M+H-H2O]+ 336.04298 163.4
[M+HCOO]- 398.04392 181.1
[M+CH3COO]- 412.05957 204.4
[M+Na-2H]- 374.02039 176.3
[M]+ 353.04517 172.2
[M]- 353.04627 172.2
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

patents stripe