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

248
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

literature stripe

Patent stripe

patents stripe