CID 25417135

106006-84-2

Structural Information

Molecular Formula

C₁₀H₁₅N₃OS

SMILES

CCC(=O)N[C@H]1CCC2=C(C1)SC(=N2)N

InChI

InChI=1S/C10H15N3OS/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7/h6H,2-5H2,1H3,(H2,11,13)(H,12,14)/t6-/m0/s1

InChIKey

VVPFOYOFGUBZRY-LURJTMIESA-N

Compound name

N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 225.09358 Da
Monoisotopic Mass: 1.2
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]+	226.10086	148.5
[M+Na]+	248.08280	156.5
[M+NH4]+	243.12740	156.7
[M+K]+	264.05674	151.3
[M-H]-	224.08630	150.4
[M+Na-2H]-	246.06825	151.3
[M]+	225.09303	150.2
[M]-	225.09413	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe