CID 16786068

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

Structural Information

Molecular Formula
C8H4ClNO3S
SMILES
C1=C(SC(=C1)Cl)C2=CC(=NO2)C(=O)O
InChI
InChI=1S/C8H4ClNO3S/c9-7-2-1-6(14-7)5-3-4(8(11)12)10-13-5/h1-3H,(H,11,12)
InChIKey
JMQBVJRNJFBDFK-UHFFFAOYSA-N
Compound name
5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

228.96004 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.96732 144.1
[M+Na]+ 251.94926 156.7
[M-H]- 227.95276 151.1
[M+NH4]+ 246.99386 164.3
[M+K]+ 267.92320 153.8
[M+H-H2O]+ 211.95730 139.8
[M+HCOO]- 273.95824 160.0
[M+CH3COO]- 287.97389 158.9
[M+Na-2H]- 249.93471 145.2
[M]+ 228.95949 151.3
[M]- 228.96059 151.3
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