CID 5355300

Nsc-31759

Structural Information

Molecular Formula
C18H14N2O5
SMILES
C1=CC(=CC=C1/C=C\C(=O)O)N=[N+](C2=CC=C(C=C2)/C=C\C(=O)O)[O-]
InChI
InChI=1S/C18H14N2O5/c21-17(22)11-5-13-1-7-15(8-2-13)19-20(25)16-9-3-14(4-10-16)6-12-18(23)24/h1-12H,(H,21,22)(H,23,24)/b11-5-,12-6-,20-19?
InChIKey
MYLSINGHPQBDKM-LEDOFVAJSA-N
Compound name
[4-[(Z)-2-carboxyethenyl]phenyl]-[4-[(Z)-2-carboxyethenyl]phenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09027 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09755 177.0
[M+Na]+ 361.07949 180.9
[M-H]- 337.08299 181.9
[M+NH4]+ 356.12409 187.8
[M+K]+ 377.05343 172.1
[M+H-H2O]+ 321.08753 173.0
[M+HCOO]- 383.08847 199.8
[M+CH3COO]- 397.10412 202.1
[M+Na-2H]- 359.06494 180.4
[M]+ 338.08972 174.2
[M]- 338.09082 174.2
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.