CID 5388015

Nsc630884

Structural Information

Molecular Formula
C11H8N2O4
SMILES
CC1=N/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)O1
InChI
InChI=1S/C11H8N2O4/c1-7-12-10(11(14)17-7)6-8-2-4-9(5-3-8)13(15)16/h2-6H,1H3/b10-6-
InChIKey
ODNSPFZFMYOBLW-POHAHGRESA-N
Compound name
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

232.0484 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05568 148.2
[M+Na]+ 255.03762 156.7
[M-H]- 231.04112 155.1
[M+NH4]+ 250.08222 164.4
[M+K]+ 271.01156 150.7
[M+H-H2O]+ 215.04566 145.7
[M+HCOO]- 277.04660 172.5
[M+CH3COO]- 291.06225 182.4
[M+Na-2H]- 253.02307 154.7
[M]+ 232.04785 147.8
[M]- 232.04895 147.8
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

patents stripe