CID 172640780

Dtxsid701366278

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₂S

SMILES

CC(CC(=O)O)C1=CC=C(C=C1)NCC2=NC3=C(S2)CCC3

InChI

InChI=1S/C17H20N2O2S/c1-11(9-17(20)21)12-5-7-13(8-6-12)18-10-16-19-14-3-2-4-15(14)22-16/h5-8,11,18H,2-4,9-10H2,1H3,(H,20,21)

InChIKey

FXVYDIPWYIJPGO-UHFFFAOYSA-N

Compound name

3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethylamino)phenyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.12454 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]+	317.131816	174.8
[M+Na]+	339.113758	180.9
[M-H]-	315.117264	180.1
[M+NH4]+	334.158363	192.2
[M+K]+	355.087698	176.6
[M+H-H2O]+	299.121800	168.4
[M+HCOO]-	361.122741	190.1
[M+CH3COO]-	375.138391	204.9
[M+Na-2H]-	337.099206	172.5
[M]+	316.12399142	176.6
[M]-	316.12508858	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.