CID 21699734

Methyl 4-(2-amino-1,3-thiazol-4-yl)butanoate

Structural Information

Molecular Formula
C8H12N2O2S
SMILES
COC(=O)CCCC1=CSC(=N1)N
InChI
InChI=1S/C8H12N2O2S/c1-12-7(11)4-2-3-6-5-13-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
InChIKey
YSWFMWBCWKBGMX-UHFFFAOYSA-N
Compound name
methyl 4-(2-amino-1,3-thiazol-4-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

200.06195 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.069226 142.9
[M+Na]+ 223.051168 150.9
[M-H]- 199.054674 145.1
[M+NH4]+ 218.095773 162.8
[M+K]+ 239.025108 148.9
[M+H-H2O]+ 183.059210 136.4
[M+HCOO]- 245.060151 161.9
[M+CH3COO]- 259.075801 183.4
[M+Na-2H]- 221.036616 143.4
[M]+ 200.06140142 145.9
[M]- 200.06249858 145.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe