CID 6474152

Nsc629031

Structural Information

Molecular Formula
C14H12N2O7
SMILES
CC1=N/C(=C/C2=C(C(=C(C=C2)OC(=O)C)OC)[N+](=O)[O-])/C(=O)O1
InChI
InChI=1S/C14H12N2O7/c1-7-15-10(14(18)22-7)6-9-4-5-11(23-8(2)17)13(21-3)12(9)16(19)20/h4-6H,1-3H3/b10-6+
InChIKey
OXXRXOCLIYERKC-UXBLZVDNSA-N
Compound name
[2-methoxy-4-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-3-nitrophenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.06445 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07173 168.5
[M+Na]+ 343.05367 176.6
[M-H]- 319.05717 175.7
[M+NH4]+ 338.09827 181.2
[M+K]+ 359.02761 171.8
[M+H-H2O]+ 303.06171 165.7
[M+HCOO]- 365.06265 191.4
[M+CH3COO]- 379.07830 199.7
[M+Na-2H]- 341.03912 171.9
[M]+ 320.06390 172.5
[M]- 320.06500 172.5
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.