CID 465041

Methyldodecyl 5-chloropyrazine-2-carboxylate

Structural Information

Molecular Formula
C18H29ClN2O2
SMILES
CCCCCCCCCCCC(C)OC(=O)C1=CN=C(C=N1)Cl
InChI
InChI=1S/C18H29ClN2O2/c1-3-4-5-6-7-8-9-10-11-12-15(2)23-18(22)16-13-21-17(19)14-20-16/h13-15H,3-12H2,1-2H3
InChIKey
HKWSQGDJNMANPE-UHFFFAOYSA-N
Compound name
tridecan-2-yl 5-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.19174 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.19902 183.8
[M+Na]+ 363.18096 188.7
[M-H]- 339.18446 183.0
[M+NH4]+ 358.22556 195.5
[M+K]+ 379.15490 183.8
[M+H-H2O]+ 323.18900 175.1
[M+HCOO]- 385.18994 196.8
[M+CH3COO]- 399.20559 212.4
[M+Na-2H]- 361.16641 183.8
[M]+ 340.19119 191.1
[M]- 340.19229 191.1
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.