CID 5353485

9-(2-carboxy-2-cyanovinyl)julolidine

Structural Information

Molecular Formula
C16H16N2O2
SMILES
C1CC2=CC(=CC3=C2N(C1)CCC3)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C16H16N2O2/c17-10-14(16(19)20)9-11-7-12-3-1-5-18-6-2-4-13(8-11)15(12)18/h7-9H,1-6H2,(H,19,20)/b14-9+
InChIKey
JXENNHTVELFRHV-NTEUORMPSA-N
Compound name
(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

123
Patents

268.1212 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 164.4
[M+Na]+ 291.11042 171.8
[M-H]- 267.11392 164.4
[M+NH4]+ 286.15502 178.8
[M+K]+ 307.08436 164.0
[M+H-H2O]+ 251.11846 151.0
[M+HCOO]- 313.11940 173.8
[M+CH3COO]- 327.13505 207.8
[M+Na-2H]- 289.09587 167.0
[M]+ 268.12065 155.1
[M]- 268.12175 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe