CID 10598093

Pyr6

Structural Information

Molecular Formula
C17H9F7N4O
SMILES
C1=CC(=CC=C1NC(=O)C2=C(C=NC=C2)F)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)
InChIKey
XZIQSOZOLJJMFN-UHFFFAOYSA-N
Compound name
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoropyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

35
Patents

418.06647 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07375 189.2
[M+Na]+ 441.05569 199.7
[M-H]- 417.05919 187.6
[M+NH4]+ 436.10029 196.8
[M+K]+ 457.02963 192.2
[M+H-H2O]+ 401.06373 173.6
[M+HCOO]- 463.06467 200.2
[M+CH3COO]- 477.08032 224.3
[M+Na-2H]- 439.04114 189.7
[M]+ 418.06592 181.0
[M]- 418.06702 181.0
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