CID 107751

Racecadotril

Structural Information

Molecular Formula

C₂₁H₂₃NO₄S

SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)

InChIKey

ODUOJXZPIYUATO-UHFFFAOYSA-N

Compound name

benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 191
References: 5383
Patents: 385.13477 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]+	386.14205	193.9
[M+Na]+	408.12399	195.9
[M-H]-	384.12749	199.0
[M+NH4]+	403.16859	204.5
[M+K]+	424.09793	192.1
[M+H-H2O]+	368.13203	184.7
[M+HCOO]-	430.13297	209.0
[M+CH3COO]-	444.14862	218.5
[M+Na-2H]-	406.10944	191.9
[M]+	385.13422	197.7
[M]-	385.13532	197.7

Literature stripe

literature stripe

Patent stripe

patents stripe