CID 465050

Chembl116686

Structural Information

Molecular Formula
C16H25ClN2O2
SMILES
CCCCCC(C)(CCCC)OC(=O)C1=CN=C(C=N1)Cl
InChI
InChI=1S/C16H25ClN2O2/c1-4-6-8-10-16(3,9-7-5-2)21-15(20)13-11-19-14(17)12-18-13/h11-12H,4-10H2,1-3H3
InChIKey
AKDMTJUKWYGDSY-UHFFFAOYSA-N
Compound name
5-methyldecan-5-yl 5-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.16046 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16774 175.6
[M+Na]+ 335.14968 182.1
[M-H]- 311.15318 175.6
[M+NH4]+ 330.19428 188.7
[M+K]+ 351.12362 177.7
[M+H-H2O]+ 295.15772 167.8
[M+HCOO]- 357.15866 188.6
[M+CH3COO]- 371.17431 206.1
[M+Na-2H]- 333.13513 178.6
[M]+ 312.15991 182.3
[M]- 312.16101 182.3
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

No patent data available for this compound.