CID 45792302

3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C7H8ClNO3
SMILES
CC1=NOC(=C1CCC(=O)O)Cl
InChI
InChI=1S/C7H8ClNO3/c1-4-5(2-3-6(10)11)7(8)12-9-4/h2-3H2,1H3,(H,10,11)
InChIKey
RZDGDNHYKLVMJR-UHFFFAOYSA-N
Compound name
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.01927 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.02655 135.5
[M+Na]+ 212.00849 145.7
[M-H]- 188.01199 137.7
[M+NH4]+ 207.05309 154.8
[M+K]+ 227.98243 143.8
[M+H-H2O]+ 172.01653 130.8
[M+HCOO]- 234.01747 152.9
[M+CH3COO]- 248.03312 177.5
[M+Na-2H]- 209.99394 139.8
[M]+ 189.01872 140.1
[M]- 189.01982 140.1
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.