CID 131172828

3-(chloromethyl)-1,2-oxazole-5-carboxylic acid

Structural Information

Molecular Formula
C5H4ClNO3
SMILES
C1=C(ON=C1CCl)C(=O)O
InChI
InChI=1S/C5H4ClNO3/c6-2-3-1-4(5(8)9)10-7-3/h1H,2H2,(H,8,9)
InChIKey
IFKNAMMYAQKGNN-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.98798 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.99526 126.5
[M+Na]+ 183.97720 136.6
[M-H]- 159.98070 128.6
[M+NH4]+ 179.02180 146.6
[M+K]+ 199.95114 135.2
[M+H-H2O]+ 143.98524 121.8
[M+HCOO]- 205.98618 144.5
[M+CH3COO]- 220.00183 170.3
[M+Na-2H]- 181.96265 132.5
[M]+ 160.98743 129.9
[M]- 160.98853 129.9
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.