CID 16074340

4-(difluoromethyl)-1-(4-methoxyphenyl)triazole

Structural Information

Molecular Formula
C10H9F2N3O
SMILES
COC1=CC=C(C=C1)N2C=C(N=N2)C(F)F
InChI
InChI=1S/C10H9F2N3O/c1-16-8-4-2-7(3-5-8)15-6-9(10(11)12)13-14-15/h2-6,10H,1H3
InChIKey
RHNBXMRKBMFUQY-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-1-(4-methoxyphenyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

225.07137 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.078646 144.2
[M+Na]+ 248.060588 154.1
[M-H]- 224.064094 144.9
[M+NH4]+ 243.105193 160.1
[M+K]+ 264.034528 151.0
[M+H-H2O]+ 208.068630 133.6
[M+HCOO]- 270.069571 163.8
[M+CH3COO]- 284.085221 188.7
[M+Na-2H]- 246.046036 148.0
[M]+ 225.07082142 143.6
[M]- 225.07191858 143.6
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