CID 10150081

2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-n-(2-hydroxyethoxy)benzamide

Structural Information

Molecular Formula
C17H13F3N2O3
SMILES
C#CC1=CC(=C(C=C1)NC2=C(C=CC(=C2F)F)C(=O)NOCCO)F
InChI
InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
InChIKey
AMNKRBRQQAMACZ-UHFFFAOYSA-N
Compound name
2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

350.08783 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09511 176.9
[M+Na]+ 373.07705 186.6
[M-H]- 349.08055 176.5
[M+NH4]+ 368.12165 187.1
[M+K]+ 389.05099 180.2
[M+H-H2O]+ 333.08509 160.6
[M+HCOO]- 395.08603 191.5
[M+CH3COO]- 409.10168 221.1
[M+Na-2H]- 371.06250 175.9
[M]+ 350.08728 168.8
[M]- 350.08838 168.8
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