CID 5289518

Thio-atpa

Structural Information

Molecular Formula
C10H16N2O3S
SMILES
CC(C)(C)C1=C(C(=O)NS1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKey
FHWOAQCPEFTDOQ-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(5-tert-butyl-3-oxo-1,2-thiazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

244.08817 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09545 155.7
[M+Na]+ 267.07739 162.7
[M-H]- 243.08089 155.3
[M+NH4]+ 262.12199 172.4
[M+K]+ 283.05133 159.4
[M+H-H2O]+ 227.08543 150.2
[M+HCOO]- 289.08637 168.7
[M+CH3COO]- 303.10202 188.3
[M+Na-2H]- 265.06284 153.7
[M]+ 244.08762 155.6
[M]- 244.08872 155.6
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.