CID 179342

Atibeprone

Structural Information

Molecular Formula

C₁₇H₁₈N₂O₃S

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C

InChI

InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3

InChIKey

HQTNJPCZUQAYAB-UHFFFAOYSA-N

Compound name

3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 67
Patents: 330.10382 Da
Monoisotopic Mass: 3.3
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]+	331.111096	175.6
[M+Na]+	353.093038	188.1
[M-H]-	329.096544	183.2
[M+NH4]+	348.137643	190.0
[M+K]+	369.066978	184.4
[M+H-H2O]+	313.101080	168.1
[M+HCOO]-	375.102021	192.4
[M+CH3COO]-	389.117671	188.3
[M+Na-2H]-	351.078486	176.5
[M]+	330.10327142	185.6
[M]-	330.10436858	185.6

Literature stripe

literature stripe

Patent stripe

patents stripe