CID 6441133

Nicogrelate

Structural Information

Molecular Formula
C17H21N3O2
SMILES
CCCCCC(/C=C/N1C=CN=C1)OC(=O)C2=CN=CC=C2
InChI
InChI=1S/C17H21N3O2/c1-2-3-4-7-16(8-11-20-12-10-19-14-20)22-17(21)15-6-5-9-18-13-15/h5-6,8-14,16H,2-4,7H2,1H3/b11-8+
InChIKey
KDFWKXZFYSRQSX-DHZHZOJOSA-N
Compound name
[(E)-1-imidazol-1-yloct-1-en-3-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

299.1634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.17068 173.0
[M+Na]+ 322.15262 178.1
[M-H]- 298.15612 174.7
[M+NH4]+ 317.19722 185.1
[M+K]+ 338.12656 174.1
[M+H-H2O]+ 282.16066 162.5
[M+HCOO]- 344.16160 191.9
[M+CH3COO]- 358.17725 201.6
[M+Na-2H]- 320.13807 174.4
[M]+ 299.16285 175.3
[M]- 299.16395 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.