CID 16734800

875787-07-8

Structural Information

Molecular Formula
C21H12ClF5N2
SMILES
C1=CC2=C(N(N=C2C(=C1)C(F)(F)F)CC3=C(C=C(C=C3)F)Cl)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2
InChIKey
KYWWJENKIMRJBI-UHFFFAOYSA-N
Compound name
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

119
Patents

422.0609 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.06818 193.6
[M+Na]+ 445.05012 204.9
[M+NH4]+ 440.09472 197.6
[M+K]+ 461.02406 198.4
[M-H]- 421.05362 192.1
[M+Na-2H]- 443.03557 198.6
[M]+ 422.06035 194.9
[M]- 422.06145 194.9
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