CID 11688533

Sedaxane

Structural Information

Molecular Formula
C18H19F2N3O
SMILES
CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3CC3C4CC4
InChI
InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)
InChIKey
XQJQCBDIXRIYRP-UHFFFAOYSA-N
Compound name
N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

17968
Patents

331.14963 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15691 174.2
[M+Na]+ 354.13885 181.7
[M-H]- 330.14235 181.5
[M+NH4]+ 349.18345 176.6
[M+K]+ 370.11279 175.7
[M+H-H2O]+ 314.14689 165.3
[M+HCOO]- 376.14783 191.2
[M+CH3COO]- 390.16348 181.9
[M+Na-2H]- 352.12430 171.5
[M]+ 331.14908 175.8
[M]- 331.15018 175.8
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