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

6
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

patents stripe