CID 5826365

Nsc639226

Structural Information

Molecular Formula
C17H14N2O5
SMILES
C=CCO/N=C(/C1=CC=CC=C1)\OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O5/c1-2-12-23-18-16(13-6-4-3-5-7-13)24-17(20)14-8-10-15(11-9-14)19(21)22/h2-11H,1,12H2/b18-16-
InChIKey
GHYPBEZUYPZTPM-VLGSPTGOSA-N
Compound name
[(Z)-C-phenyl-N-prop-2-enoxycarbonimidoyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09027 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09755 174.5
[M+Na]+ 349.07949 178.5
[M-H]- 325.08299 181.9
[M+NH4]+ 344.12409 187.0
[M+K]+ 365.05343 172.2
[M+H-H2O]+ 309.08753 169.8
[M+HCOO]- 371.08847 200.4
[M+CH3COO]- 385.10412 204.0
[M+Na-2H]- 347.06494 179.8
[M]+ 326.08972 175.3
[M]- 326.09082 175.3
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.