CID 80576661

2089257-35-0

Structural Information

Molecular Formula

C₉H₁₂N₂O₂S

SMILES

CC1CC1NC2=NC(=CS2)CC(=O)O

InChI

InChI=1S/C9H12N2O2S/c1-5-2-7(5)11-9-10-6(4-14-9)3-8(12)13/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,13)

InChIKey

ZJSOXDUQAVHESJ-UHFFFAOYSA-N

Compound name

2-[2-[(2-methylcyclopropyl)amino]-1,3-thiazol-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.06195 Da
Monoisotopic Mass: 1.8
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]+	213.069226	140.7
[M+Na]+	235.051168	150.3
[M-H]-	211.054674	146.1
[M+NH4]+	230.095773	154.9
[M+K]+	251.025108	145.8
[M+H-H2O]+	195.059210	134.3
[M+HCOO]-	257.060151	159.0
[M+CH3COO]-	271.075801	188.0
[M+Na-2H]-	233.036616	141.7
[M]+	212.06140142	144.9
[M]-	212.06249858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.