CID 25248671

1018170-48-3

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC1=CC=C(C=C1)C2CC(=NO2)C(=O)O
InChI
InChI=1S/C11H11NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-5,10H,6H2,1H3,(H,13,14)
InChIKey
VMLYHAMUXCKCLJ-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.0739 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 142.3
[M+Na]+ 228.063118 150.5
[M-H]- 204.066624 147.5
[M+NH4]+ 223.107723 159.7
[M+K]+ 244.037058 149.2
[M+H-H2O]+ 188.071160 135.7
[M+HCOO]- 250.072101 163.2
[M+CH3COO]- 264.087751 181.7
[M+Na-2H]- 226.048566 146.3
[M]+ 205.07335142 142.7
[M]- 205.07444858 142.7
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.