CID 465030

Heptyl 5-chloropyrazine-2-carboxylate

Structural Information

Molecular Formula
C12H17ClN2O2
SMILES
CCCCCCCOC(=O)C1=CN=C(C=N1)Cl
InChI
InChI=1S/C12H17ClN2O2/c1-2-3-4-5-6-7-17-12(16)10-8-15-11(13)9-14-10/h8-9H,2-7H2,1H3
InChIKey
AJXKSIFKBFJSQB-UHFFFAOYSA-N
Compound name
heptyl 5-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

256.09787 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10515 156.6
[M+Na]+ 279.08709 164.4
[M-H]- 255.09059 156.8
[M+NH4]+ 274.13169 171.8
[M+K]+ 295.06103 160.5
[M+H-H2O]+ 239.09513 149.0
[M+HCOO]- 301.09607 172.5
[M+CH3COO]- 315.11172 193.9
[M+Na-2H]- 277.07254 160.9
[M]+ 256.09732 162.3
[M]- 256.09842 162.3
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.