CID 16074342

4-(difluoromethyl)-1-(3,4-dimethoxyphenyl)triazole

Structural Information

Molecular Formula
C11H11F2N3O2
SMILES
COC1=C(C=C(C=C1)N2C=C(N=N2)C(F)F)OC
InChI
InChI=1S/C11H11F2N3O2/c1-17-9-4-3-7(5-10(9)18-2)16-6-8(11(12)13)14-15-16/h3-6,11H,1-2H3
InChIKey
CTMAKFOGEKLFKD-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-1-(3,4-dimethoxyphenyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

255.08194 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08922 151.8
[M+Na]+ 278.07116 162.1
[M-H]- 254.07466 152.8
[M+NH4]+ 273.11576 166.7
[M+K]+ 294.04510 159.2
[M+H-H2O]+ 238.07920 141.2
[M+HCOO]- 300.08014 171.3
[M+CH3COO]- 314.09579 194.8
[M+Na-2H]- 276.05661 154.3
[M]+ 255.08139 153.4
[M]- 255.08249 153.4
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