CID 24274654

1219173-79-1

Structural Information

Molecular Formula

C₆H₈N₂O₂S

SMILES

COC(=O)C1=CSC(=N1)CN

InChI

InChI=1S/C6H8N2O2S/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2,7H2,1H3

InChIKey

BOLHSLRYXBDMHR-UHFFFAOYSA-N

Compound name

methyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 172.03065 Da
Monoisotopic Mass: 0.0
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]+	173.03793	134.0
[M+Na]+	195.01987	142.9
[M-H]-	171.02337	136.6
[M+NH4]+	190.06447	155.0
[M+K]+	210.99381	141.3
[M+H-H2O]+	155.02791	127.9
[M+HCOO]-	217.02885	153.6
[M+CH3COO]-	231.04450	177.4
[M+Na-2H]-	193.00532	135.5
[M]+	172.03010	136.3
[M]-	172.03120	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe