CID 465051

Chembl115927

Structural Information

Molecular Formula
C17H27ClN2O2
SMILES
CCCCCCC(C)(CCCC)OC(=O)C1=CN=C(C=N1)Cl
InChI
InChI=1S/C17H27ClN2O2/c1-4-6-8-9-11-17(3,10-7-5-2)22-16(21)14-12-20-15(18)13-19-14/h12-13H,4-11H2,1-3H3
InChIKey
MWDHHFCRLCUIMN-UHFFFAOYSA-N
Compound name
5-methylundecan-5-yl 5-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.17612 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18340 180.2
[M+Na]+ 349.16534 186.2
[M-H]- 325.16884 179.9
[M+NH4]+ 344.20994 192.7
[M+K]+ 365.13928 181.5
[M+H-H2O]+ 309.17338 172.2
[M+HCOO]- 371.17432 192.9
[M+CH3COO]- 385.18997 209.1
[M+Na-2H]- 347.15079 182.6
[M]+ 326.17557 187.2
[M]- 326.17667 187.2
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.