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]+ 245.059046 154.1
[M+Na]+ 267.040988 160.5
[M-H]- 243.044494 156.0
[M+NH4]+ 262.085593 169.9
[M+K]+ 283.014928 160.0
[M+H-H2O]+ 227.049030 147.6
[M+HCOO]- 289.049971 169.6
[M+CH3COO]- 303.065621 189.8
[M+Na-2H]- 265.026436 153.6
[M]+ 244.05122142 158.0
[M]- 244.05231858 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.