CID 19627209

1431963-23-3

Structural Information

Molecular Formula
C14H13F4N3
SMILES
C1CCC2=C(C1)C(=NN2C3=C(C=C(C=C3)N)F)C(F)(F)F
InChI
InChI=1S/C14H13F4N3/c15-10-7-8(19)5-6-12(10)21-11-4-2-1-3-9(11)13(20-21)14(16,17)18/h5-7H,1-4,19H2
InChIKey
HBWUWDYSDNUPBO-UHFFFAOYSA-N
Compound name
3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.10455 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11183 165.5
[M+Na]+ 322.09377 175.1
[M-H]- 298.09727 165.2
[M+NH4]+ 317.13837 180.6
[M+K]+ 338.06771 168.7
[M+H-H2O]+ 282.10181 154.1
[M+HCOO]- 344.10275 179.4
[M+CH3COO]- 358.11840 205.0
[M+Na-2H]- 320.07922 166.8
[M]+ 299.10400 157.3
[M]- 299.10510 157.3
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.