CID 30240

3-chloroisoxazole-5-carboxylic acid

Structural Information

Molecular Formula
C4H2ClNO3
SMILES
C1=C(ON=C1Cl)C(=O)O
InChI
InChI=1S/C4H2ClNO3/c5-3-1-2(4(7)8)9-6-3/h1H,(H,7,8)
InChIKey
IDKGQUZZCFRJHC-UHFFFAOYSA-N
Compound name
3-chloro-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

146.97232 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.97960 121.7
[M+Na]+ 169.96154 132.2
[M-H]- 145.96504 123.9
[M+NH4]+ 165.00614 142.3
[M+K]+ 185.93548 131.1
[M+H-H2O]+ 129.96958 117.2
[M+HCOO]- 191.97052 140.1
[M+CH3COO]- 205.98617 167.3
[M+Na-2H]- 167.94699 128.2
[M]+ 146.97177 124.8
[M]- 146.97287 124.8
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

patents stripe