CID 90095046

2-[(3,3-difluorocyclobutyl)amino]-5-fluoro-n-(3-methylpent-1-yn-3-yl)pyridine-3-carboxamide

Structural Information

Molecular Formula
C16H18F3N3O
SMILES
CCC(C)(C#C)NC(=O)C1=C(N=CC(=C1)F)NC2CC(C2)(F)F
InChI
InChI=1S/C16H18F3N3O/c1-4-15(3,5-2)22-14(23)12-6-10(17)9-20-13(12)21-11-7-16(18,19)8-11/h1,6,9,11H,5,7-8H2,2-3H3,(H,20,21)(H,22,23)
InChIKey
AAPWEYDMQBLZCQ-UHFFFAOYSA-N
Compound name
2-[(3,3-difluorocyclobutyl)amino]-5-fluoro-N-(3-methylpent-1-yn-3-yl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

325.1402 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14748 174.8
[M+Na]+ 348.12942 181.4
[M-H]- 324.13292 174.0
[M+NH4]+ 343.17402 181.2
[M+K]+ 364.10336 180.4
[M+H-H2O]+ 308.13746 154.7
[M+HCOO]- 370.13840 185.2
[M+CH3COO]- 384.15405 221.0
[M+Na-2H]- 346.11487 174.9
[M]+ 325.13965 172.5
[M]- 325.14075 172.5
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

patents stripe