CID 16074344

1-(4-chlorophenyl)-4-(difluoromethyl)triazole

Structural Information

Molecular Formula
C9H6ClF2N3
SMILES
C1=CC(=CC=C1N2C=C(N=N2)C(F)F)Cl
InChI
InChI=1S/C9H6ClF2N3/c10-6-1-3-7(4-2-6)15-5-8(9(11)12)13-14-15/h1-5,9H
InChIKey
RPFJGKYQFANXBV-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-(difluoromethyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

229.02184 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.029116 141.7
[M+Na]+ 252.011058 152.8
[M-H]- 228.014564 142.1
[M+NH4]+ 247.055663 158.2
[M+K]+ 267.984998 147.6
[M+H-H2O]+ 212.019100 131.5
[M+HCOO]- 274.020041 156.6
[M+CH3COO]- 288.035691 154.1
[M+Na-2H]- 249.996506 145.5
[M]+ 229.02129142 141.3
[M]- 229.02238858 141.3
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