CID 485050

2-(1-amino-3-methyl-butyl)thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H14N2O2S
SMILES
CC(C)CC(C1=NC(=CS1)C(=O)O)N
InChI
InChI=1S/C9H14N2O2S/c1-5(2)3-6(10)8-11-7(4-14-8)9(12)13/h4-6H,3,10H2,1-2H3,(H,12,13)
InChIKey
VPOUHXIFZIYTIR-UHFFFAOYSA-N
Compound name
2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

214.0776 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08488 148.4
[M+Na]+ 237.06682 154.8
[M-H]- 213.07032 149.2
[M+NH4]+ 232.11142 166.7
[M+K]+ 253.04076 152.7
[M+H-H2O]+ 197.07486 142.1
[M+HCOO]- 259.07580 163.4
[M+CH3COO]- 273.09145 186.4
[M+Na-2H]- 235.05227 145.8
[M]+ 214.07705 148.8
[M]- 214.07815 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.