CID 85756565

Methyl 15-cyanopentadecanoate

Structural Information

Molecular Formula
C17H31NO2
SMILES
COC(=O)CCCCCCCCCCCCCCC#N
InChI
InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3
InChIKey
NWDLYWNGKGFCQE-UHFFFAOYSA-N
Compound name
methyl 15-cyanopentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.23547 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.242746 166.5
[M+Na]+ 304.224688 171.7
[M-H]- 280.228194 165.8
[M+NH4]+ 299.269293 181.2
[M+K]+ 320.198628 169.2
[M+H-H2O]+ 264.232730 153.7
[M+HCOO]- 326.233671 183.6
[M+CH3COO]- 340.249321 214.5
[M+Na-2H]- 302.210136 167.5
[M]+ 281.23492142 168.0
[M]- 281.23601858 168.0
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.