CID 5935594

Nsc667262

Structural Information

Molecular Formula
C18H18N2O6
SMILES
CCOC(=O)CCC1=CC=C(C=C1)NC(=O)/C=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O6/c1-2-25-18(22)12-5-13-3-6-14(7-4-13)19-16(21)10-8-15-9-11-17(26-15)20(23)24/h3-4,6-11H,2,5,12H2,1H3,(H,19,21)/b10-8+
InChIKey
XKPGTXPAAQXOAG-CSKARUKUSA-N
Compound name
ethyl 3-[4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

358.1165 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12378 185.6
[M+Na]+ 381.10572 189.3
[M-H]- 357.10922 192.6
[M+NH4]+ 376.15032 196.8
[M+K]+ 397.07966 183.4
[M+H-H2O]+ 341.11376 181.7
[M+HCOO]- 403.11470 209.6
[M+CH3COO]- 417.13035 207.7
[M+Na-2H]- 379.09117 188.3
[M]+ 358.11595 187.8
[M]- 358.11705 187.8
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.