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]+ 206.08118 142.3
[M+Na]+ 228.06312 150.5
[M-H]- 204.06662 147.5
[M+NH4]+ 223.10772 159.7
[M+K]+ 244.03706 149.2
[M+H-H2O]+ 188.07116 135.7
[M+HCOO]- 250.07210 163.2
[M+CH3COO]- 264.08775 181.7
[M+Na-2H]- 226.04857 146.3
[M]+ 205.07335 142.7
[M]- 205.07445 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.