CID 16074347

4-(difluoromethyl)-1-(4-nitrophenyl)triazole

Structural Information

Molecular Formula
C9H6F2N4O2
SMILES
C1=CC(=CC=C1N2C=C(N=N2)C(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H6F2N4O2/c10-9(11)8-5-14(13-12-8)6-1-3-7(4-2-6)15(16)17/h1-5,9H
InChIKey
GBIMECVTDKDVDX-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-1-(4-nitrophenyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

240.04588 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05316 143.9
[M+Na]+ 263.03510 152.6
[M-H]- 239.03860 145.0
[M+NH4]+ 258.07970 158.1
[M+K]+ 279.00904 145.5
[M+H-H2O]+ 223.04314 137.9
[M+HCOO]- 285.04408 164.8
[M+CH3COO]- 299.05973 185.0
[M+Na-2H]- 261.02055 150.3
[M]+ 240.04533 140.1
[M]- 240.04643 140.1
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