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]+ 231.98298 146.7
[M+Na]+ 253.96492 157.2
[M-H]- 229.96842 152.9
[M+NH4]+ 249.00952 166.6
[M+K]+ 269.93886 154.7
[M+H-H2O]+ 213.97296 142.5
[M+HCOO]- 275.97390 159.8
[M+CH3COO]- 289.98955 180.7
[M+Na-2H]- 251.95037 146.1
[M]+ 230.97515 151.2
[M]- 230.97625 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.