CID 3132

Thiorphan

Structural Information

Molecular Formula

C₁₂H₁₅NO₃S

SMILES

C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O

InChI

InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)

InChIKey

LJJKNPQAGWVLDQ-UHFFFAOYSA-N

Compound name

2-[(2-benzyl-3-sulfanylpropanoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 765
References: 5262
Patents: 253.07727 Da
Monoisotopic Mass: 1.3
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]+	254.08455	157.4
[M+Na]+	276.06649	161.7
[M-H]-	252.06999	159.0
[M+NH4]+	271.11109	173.4
[M+K]+	292.04043	158.8
[M+H-H2O]+	236.07453	150.6
[M+HCOO]-	298.07547	173.0
[M+CH3COO]-	312.09112	192.7
[M+Na-2H]-	274.05194	157.4
[M]+	253.07672	158.8
[M]-	253.07782	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe