CID 3861962

757220-90-9

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
CC1=CC(=NO1)NC(=O)C(C)SCC(=O)O
InChI
InChI=1S/C9H12N2O4S/c1-5-3-7(11-15-5)10-9(14)6(2)16-4-8(12)13/h3,6H,4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
ZBEXNNBFUQYXAV-UHFFFAOYSA-N
Compound name
2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

244.05177 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05905 154.1
[M+Na]+ 267.04099 160.5
[M-H]- 243.04449 156.0
[M+NH4]+ 262.08559 169.9
[M+K]+ 283.01493 160.0
[M+H-H2O]+ 227.04903 147.6
[M+HCOO]- 289.04997 169.6
[M+CH3COO]- 303.06562 189.8
[M+Na-2H]- 265.02644 153.6
[M]+ 244.05122 158.0
[M]- 244.05232 158.0
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.