CID 16217814

5-(chloromethyl)isoxazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H4ClNO3
SMILES
C1=NOC(=C1C(=O)O)CCl
InChI
InChI=1S/C5H4ClNO3/c6-1-4-3(5(8)9)2-7-10-4/h2H,1H2,(H,8,9)
InChIKey
IENDPQHJPZEULX-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

160.98798 Da
Monoisotopic Mass

0.3
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

literature stripe

Patent stripe

patents stripe