CID 10149311

Ica-069673

Structural Information

Molecular Formula

C₁₁H₆ClF₂N₃O

SMILES

C1=CC(=C(C=C1C(=O)NC2=CN=C(N=C2)Cl)F)F

InChI

InChI=1S/C11H6ClF2N3O/c12-11-15-4-7(5-16-11)17-10(18)6-1-2-8(13)9(14)3-6/h1-5H,(H,17,18)

InChIKey

IIBSHMFXVWTQSJ-UHFFFAOYSA-N

Compound name

N-(2-chloropyrimidin-5-yl)-3,4-difluorobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 108
Patents: 269.01675 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.02403	152.4
[M+Na]+	292.00597	163.2
[M-H]-	268.00947	154.4
[M+NH4]+	287.05057	166.8
[M+K]+	307.97991	157.2
[M+H-H2O]+	252.01401	142.5
[M+HCOO]-	314.01495	168.8
[M+CH3COO]-	328.03060	197.2
[M+Na-2H]-	289.99142	157.6
[M]+	269.01620	152.0
[M]-	269.01730	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe