CID 104181394

4-[1-(difluoromethyl)-1h-1,2,4-triazol-3-yl]aniline

Structural Information

Molecular Formula
C9H8F2N4
SMILES
C1=CC(=CC=C1C2=NN(C=N2)C(F)F)N
InChI
InChI=1S/C9H8F2N4/c10-9(11)15-5-13-8(14-15)6-1-3-7(12)4-2-6/h1-5,9H,12H2
InChIKey
NVMCFSRULAXSCO-UHFFFAOYSA-N
Compound name
4-[1-(difluoromethyl)-1,2,4-triazol-3-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.0717 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07898 140.7
[M+Na]+ 233.06092 150.3
[M-H]- 209.06442 141.2
[M+NH4]+ 228.10552 156.7
[M+K]+ 249.03486 146.4
[M+H-H2O]+ 193.06896 130.1
[M+HCOO]- 255.06990 160.9
[M+CH3COO]- 269.08555 152.8
[M+Na-2H]- 231.04637 144.6
[M]+ 210.07115 136.8
[M]- 210.07225 136.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.