CID 10112191

Zapnometinib

Structural Information

Molecular Formula

C₁₃H₇ClF₂INO₂

SMILES

C1=CC(=C(C=C1I)Cl)NC2=C(C=CC(=C2F)F)C(=O)O

InChI

InChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20)

InChIKey

XCNBGWKQXRQKSA-UHFFFAOYSA-N

Compound name

2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 311
Patents: 408.91782 Da
Monoisotopic Mass: 5.0
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]+	409.92510	168.9
[M+Na]+	431.90704	172.4
[M-H]-	407.91054	165.5
[M+NH4]+	426.95164	179.6
[M+K]+	447.88098	172.1
[M+H-H2O]+	391.91508	157.5
[M+HCOO]-	453.91602	180.9
[M+CH3COO]-	467.93167	210.6
[M+Na-2H]-	429.89249	158.9
[M]+	408.91727	166.1
[M]-	408.91837	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe