CID 65922

Imitrodast

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂S

SMILES

C1CC2=C(C=C1C(=O)O)SC(=C2)CN3C=CN=C3

InChI

InChI=1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17)

InChIKey

KRBSZXUPPSXPAN-UHFFFAOYSA-N

Compound name

2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 22
References: 618
Patents: 260.06195 Da
Monoisotopic Mass: 1.7
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]+	261.06923	157.0
[M+Na]+	283.05117	167.4
[M-H]-	259.05467	162.2
[M+NH4]+	278.09577	176.0
[M+K]+	299.02511	163.2
[M+H-H2O]+	243.05921	150.8
[M+HCOO]-	305.06015	174.0
[M+CH3COO]-	319.07580	169.7
[M+Na-2H]-	281.03662	157.4
[M]+	260.06140	160.6
[M]-	260.06250	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe