CID 485616

(1-heptyl-1-methyl-decyl) 5-chloropyrazine-2-carboxylate

Structural Information

Molecular Formula
C23H39ClN2O2
SMILES
CCCCCCCCCC(C)(CCCCCCC)OC(=O)C1=CN=C(C=N1)Cl
InChI
InChI=1S/C23H39ClN2O2/c1-4-6-8-10-11-13-15-17-23(3,16-14-12-9-7-5-2)28-22(27)20-18-26-21(24)19-25-20/h18-19H,4-17H2,1-3H3
InChIKey
FSOWPLBNSXJCSV-UHFFFAOYSA-N
Compound name
8-methylheptadecan-8-yl 5-chloropyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.27002 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.27730 207.1
[M+Na]+ 433.25924 210.5
[M-H]- 409.26274 205.7
[M+NH4]+ 428.30384 216.2
[M+K]+ 449.23318 204.4
[M+H-H2O]+ 393.26728 197.8
[M+HCOO]- 455.26822 217.7
[M+CH3COO]- 469.28387 226.7
[M+Na-2H]- 431.24469 206.4
[M]+ 410.26947 216.3
[M]- 410.27057 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.