CID 465036

Methylhexyl 5-chloropyrazine-2-carboxylate

Structural Information

Molecular Formula
C12H17ClN2O2
SMILES
CCCCCC(C)OC(=O)C1=CN=C(C=N1)Cl
InChI
InChI=1S/C12H17ClN2O2/c1-3-4-5-6-9(2)17-12(16)10-7-15-11(13)8-14-10/h7-9H,3-6H2,1-2H3
InChIKey
QJQVOHFBSQMZNV-UHFFFAOYSA-N
Compound name
heptan-2-yl 5-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

256.09787 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10515 156.3
[M+Na]+ 279.08709 163.9
[M-H]- 255.09059 156.7
[M+NH4]+ 274.13169 171.5
[M+K]+ 295.06103 160.5
[M+H-H2O]+ 239.09513 148.9
[M+HCOO]- 301.09607 171.3
[M+CH3COO]- 315.11172 194.7
[M+Na-2H]- 277.07254 159.5
[M]+ 256.09732 161.5
[M]- 256.09842 161.5
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.