CID 104709

Nicotinamide, n-(alpha,alpha-difluoro-p-tolyl)-, hydrochloride

Structural Information

Molecular Formula
C13H10F2N2O
SMILES
C1=CC(=CN=C1)C(=O)NC2=CC=C(C=C2)C(F)F
InChI
InChI=1S/C13H10F2N2O/c14-12(15)9-3-5-11(6-4-9)17-13(18)10-2-1-7-16-8-10/h1-8,12H,(H,17,18)
InChIKey
WTGWLEXKIFVAED-UHFFFAOYSA-N
Compound name
N-[4-(difluoromethyl)phenyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07613 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08341 152.0
[M+Na]+ 271.06535 159.0
[M-H]- 247.06885 154.7
[M+NH4]+ 266.10995 167.0
[M+K]+ 287.03929 155.0
[M+H-H2O]+ 231.07339 141.8
[M+HCOO]- 293.07433 172.7
[M+CH3COO]- 307.08998 195.3
[M+Na-2H]- 269.05080 156.8
[M]+ 248.07558 148.1
[M]- 248.07668 148.1
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.