CID 71695554

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.96004 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.