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
2
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]+ 300.170676 173.0
[M+Na]+ 322.152618 178.1
[M-H]- 298.156124 174.7
[M+NH4]+ 317.197223 185.1
[M+K]+ 338.126558 174.1
[M+H-H2O]+ 282.160660 162.5
[M+HCOO]- 344.161601 191.9
[M+CH3COO]- 358.177251 201.6
[M+Na-2H]- 320.138066 174.4
[M]+ 299.16285142 175.3
[M]- 299.16394858 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

patents stripe