CID 10130921

1-{[2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1h-1,2,4-triazole monomethanesulfonate

Structural Information

Molecular Formula
C11H9F2N3O
SMILES
C1C(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2
InChIKey
UIXQTZYZQHYHRL-UHFFFAOYSA-N
Compound name
1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

264
Patents

237.07137 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07865 151.3
[M+Na]+ 260.06059 163.7
[M-H]- 236.06409 156.5
[M+NH4]+ 255.10519 162.6
[M+K]+ 276.03453 160.4
[M+H-H2O]+ 220.06863 140.9
[M+HCOO]- 282.06957 170.8
[M+CH3COO]- 296.08522 163.5
[M+Na-2H]- 258.04604 156.9
[M]+ 237.07082 153.5
[M]- 237.07192 153.5
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.