CID 7064033

2-(1h-pyrazol-1-yl)-5-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C10H8F3N3
SMILES
C1=CN(N=C1)C2=C(C=C(C=C2)C(F)(F)F)N
InChI
InChI=1S/C10H8F3N3/c11-10(12,13)7-2-3-9(8(14)6-7)16-5-1-4-15-16/h1-6H,14H2
InChIKey
VLUQHVNLXBAREY-UHFFFAOYSA-N
Compound name
2-pyrazol-1-yl-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

100
Patents

227.06703 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07431 144.2
[M+Na]+ 250.05625 154.2
[M-H]- 226.05975 144.8
[M+NH4]+ 245.10085 161.1
[M+K]+ 266.03019 149.7
[M+H-H2O]+ 210.06429 134.0
[M+HCOO]- 272.06523 163.7
[M+CH3COO]- 286.08088 189.6
[M+Na-2H]- 248.04170 148.9
[M]+ 227.06648 138.9
[M]- 227.06758 138.9
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