CID 5466798

Nsc643017

Structural Information

Molecular Formula
C13H11NO4
SMILES
CC1=N/C(=C\C2=CC=C(C=C2)C(=O)OC)/C(=O)O1
InChI
InChI=1S/C13H11NO4/c1-8-14-11(13(16)18-8)7-9-3-5-10(6-4-9)12(15)17-2/h3-7H,1-2H3/b11-7-
InChIKey
SRDWYXCKJXMLMX-XFFZJAGNSA-N
Compound name
methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.0688 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07608 151.5
[M+Na]+ 268.05802 160.8
[M-H]- 244.06152 158.3
[M+NH4]+ 263.10262 168.2
[M+K]+ 284.03196 159.3
[M+H-H2O]+ 228.06606 144.6
[M+HCOO]- 290.06700 173.8
[M+CH3COO]- 304.08265 190.7
[M+Na-2H]- 266.04347 154.3
[M]+ 245.06825 154.8
[M]- 245.06935 154.8
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.