CID 16074338

4-[4-(difluoromethyl)triazol-1-yl]benzonitrile

Structural Information

Molecular Formula
C10H6F2N4
SMILES
C1=CC(=CC=C1C#N)N2C=C(N=N2)C(F)F
InChI
InChI=1S/C10H6F2N4/c11-10(12)9-6-16(15-14-9)8-3-1-7(5-13)2-4-8/h1-4,6,10H
InChIKey
GJGGVGVHJJCRHO-UHFFFAOYSA-N
Compound name
4-[4-(difluoromethyl)triazol-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

220.05605 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06333 138.9
[M+Na]+ 243.04527 149.7
[M-H]- 219.04877 137.7
[M+NH4]+ 238.08987 152.6
[M+K]+ 259.01921 145.2
[M+H-H2O]+ 203.05331 121.2
[M+HCOO]- 265.05425 154.5
[M+CH3COO]- 279.06990 149.3
[M+Na-2H]- 241.03072 142.4
[M]+ 220.05550 131.4
[M]- 220.05660 131.4
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