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]+ 233.055676 148.2
[M+Na]+ 255.037618 156.7
[M-H]- 231.041124 155.1
[M+NH4]+ 250.082223 164.4
[M+K]+ 271.011558 150.7
[M+H-H2O]+ 215.045660 145.7
[M+HCOO]- 277.046601 172.5
[M+CH3COO]- 291.062251 182.4
[M+Na-2H]- 253.023066 154.7
[M]+ 232.04785142 147.8
[M]- 232.04894858 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