CID 80574381

2044713-03-1

Structural Information

Molecular Formula
C10H16N2O2S
SMILES
CCC(CC)NC1=NC(=CS1)CC(=O)O
InChI
InChI=1S/C10H16N2O2S/c1-3-7(4-2)11-10-12-8(6-15-10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
CWNDTJZJUXOQSR-UHFFFAOYSA-N
Compound name
2-[2-(pentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.09325 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10053 152.1
[M+Na]+ 251.08247 158.4
[M-H]- 227.08597 153.1
[M+NH4]+ 246.12707 170.2
[M+K]+ 267.05641 155.8
[M+H-H2O]+ 211.09051 145.5
[M+HCOO]- 273.09145 168.5
[M+CH3COO]- 287.10710 189.1
[M+Na-2H]- 249.06792 151.2
[M]+ 228.09270 154.5
[M]- 228.09380 154.5
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

No patent data available for this compound.