CID 71464713

Acoramidis

Structural Information

Molecular Formula

C₁₅H₁₇FN₂O₃

SMILES

CC1=C(C(=NN1)C)CCCOC2=C(C=CC(=C2)C(=O)O)F

InChI

InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)

InChIKey

WBFUHHBPNXWNCC-UHFFFAOYSA-N

Compound name

3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 6
References: 119
Patents: 292.1223 Da
Monoisotopic Mass: 2.9
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]+	293.12958	166.0
[M+Na]+	315.11152	174.6
[M-H]-	291.11502	166.8
[M+NH4]+	310.15612	179.6
[M+K]+	331.08546	169.8
[M+H-H2O]+	275.11956	157.3
[M+HCOO]-	337.12050	183.9
[M+CH3COO]-	351.13615	198.8
[M+Na-2H]-	313.09697	165.5
[M]+	292.12175	167.0
[M]-	292.12285	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe