CID 45089529

649737-05-3

Structural Information

Molecular Formula

C₈H₁₂N₂O₂S

SMILES

CC(C)C1=C(SC(=N1)N)C(=O)OC

InChI

InChI=1S/C8H12N2O2S/c1-4(2)5-6(7(11)12-3)13-8(9)10-5/h4H,1-3H3,(H2,9,10)

InChIKey

OHIQCQOTNVUDKX-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-propan-2-yl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 200.06195 Da
Monoisotopic Mass: 2.0
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]+	201.069226	143.0
[M+Na]+	223.051168	151.6
[M-H]-	199.054674	145.7
[M+NH4]+	218.095773	163.1
[M+K]+	239.025108	150.1
[M+H-H2O]+	183.059210	137.0
[M+HCOO]-	245.060151	160.9
[M+CH3COO]-	259.075801	185.5
[M+Na-2H]-	221.036616	141.8
[M]+	200.06140142	145.9
[M]-	200.06249858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe