CID 5387542

Nsc624448

Structural Information

Molecular Formula
C12H9NO4
SMILES
CC1=N/C(=C/C2=CC3=C(C=C2)OCO3)/C(=O)O1
InChI
InChI=1S/C12H9NO4/c1-7-13-9(12(14)17-7)4-8-2-3-10-11(5-8)16-6-15-10/h2-5H,6H2,1H3/b9-4+
InChIKey
YIPBMFCRAFHCPQ-RUDMXATFSA-N
Compound name
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06044 146.9
[M+Na]+ 254.04238 157.1
[M-H]- 230.04588 155.8
[M+NH4]+ 249.08698 164.3
[M+K]+ 270.01632 157.4
[M+H-H2O]+ 214.05042 142.1
[M+HCOO]- 276.05136 167.5
[M+CH3COO]- 290.06701 161.3
[M+Na-2H]- 252.02783 151.6
[M]+ 231.05261 150.7
[M]- 231.05371 150.7
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.