CID 86093693

3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H13NO3
SMILES
CC(C)CC1=NOC(C1)C(=O)O
InChI
InChI=1S/C8H13NO3/c1-5(2)3-6-4-7(8(10)11)12-9-6/h5,7H,3-4H2,1-2H3,(H,10,11)
InChIKey
IXSFEEPJNYXEPH-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.08954 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.096816 136.8
[M+Na]+ 194.078758 143.7
[M-H]- 170.082264 138.3
[M+NH4]+ 189.123363 155.6
[M+K]+ 210.052698 144.2
[M+H-H2O]+ 154.086800 131.1
[M+HCOO]- 216.087741 156.0
[M+CH3COO]- 230.103391 176.8
[M+Na-2H]- 192.064206 139.5
[M]+ 171.08899142 137.5
[M]- 171.09008858 137.5
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.