CID 5915451

Nsc79686

Structural Information

Molecular Formula
C17H17NO4
SMILES
C1=CC=C(C=C1)/C=C/C2C3C=CC(N2)C(C3C(=O)O)C(=O)O
InChI
InChI=1S/C17H17NO4/c19-16(20)14-11-7-9-13(15(14)17(21)22)18-12(11)8-6-10-4-2-1-3-5-10/h1-9,11-15,18H,(H,19,20)(H,21,22)/b8-6+
InChIKey
PNTCMSVUBGLHGH-SOFGYWHQSA-N
Compound name
3-[(E)-2-phenylethenyl]-2-azabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.11575 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 167.4
[M+Na]+ 322.10497 170.6
[M-H]- 298.10847 161.9
[M+NH4]+ 317.14957 183.2
[M+K]+ 338.07891 165.8
[M+H-H2O]+ 282.11301 161.6
[M+HCOO]- 344.11395 173.1
[M+CH3COO]- 358.12960 174.4
[M+Na-2H]- 320.09042 173.8
[M]+ 299.11520 166.7
[M]- 299.11630 166.7
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.