CID 465054

Chembl117600

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.19174 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.19902 184.7
[M+Na]+ 363.18096 190.3
[M-H]- 339.18446 184.3
[M+NH4]+ 358.22556 196.7
[M+K]+ 379.15490 185.4
[M+H-H2O]+ 323.18900 176.5
[M+HCOO]- 385.18994 197.1
[M+CH3COO]- 399.20559 212.0
[M+Na-2H]- 361.16641 186.6
[M]+ 340.19119 192.1
[M]- 340.19229 192.1
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.