CID 43146900

3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H6ClNO3S
SMILES
C1C(ON=C1C2=CC=C(S2)Cl)C(=O)O
InChI
InChI=1S/C8H6ClNO3S/c9-7-2-1-6(14-7)4-3-5(8(11)12)13-10-4/h1-2,5H,3H2,(H,11,12)
InChIKey
QUGVSBHCFWYJOI-UHFFFAOYSA-N
Compound name
3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.9757 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.982976 146.7
[M+Na]+ 253.964918 157.2
[M-H]- 229.968424 152.9
[M+NH4]+ 249.009523 166.6
[M+K]+ 269.938858 154.7
[M+H-H2O]+ 213.972960 142.5
[M+HCOO]- 275.973901 159.8
[M+CH3COO]- 289.989551 180.7
[M+Na-2H]- 251.950366 146.1
[M]+ 230.97515142 151.2
[M]- 230.97624858 151.2
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.