CID 44541917

1196059-61-6

Structural Information

Molecular Formula
C11H9NO3
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC=NO2
InChI
InChI=1S/C11H9NO3/c1-14-11(13)9-4-2-8(3-5-9)10-6-7-12-15-10/h2-7H,1H3
InChIKey
SZCTXCZVDFSQIC-UHFFFAOYSA-N
Compound name
methyl 4-(1,2-oxazol-5-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.05824 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 140.6
[M+Na]+ 226.04746 149.5
[M-H]- 202.05096 147.3
[M+NH4]+ 221.09206 158.7
[M+K]+ 242.02140 148.9
[M+H-H2O]+ 186.05550 133.6
[M+HCOO]- 248.05644 164.5
[M+CH3COO]- 262.07209 182.1
[M+Na-2H]- 224.03291 146.7
[M]+ 203.05769 143.9
[M]- 203.05879 143.9
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.