CID 86171484

Methyl 16-cyanohexadecanoate

Structural Information

Molecular Formula
C18H33NO2
SMILES
COC(=O)CCCCCCCCCCCCCCCC#N
InChI
InChI=1S/C18H33NO2/c1-21-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19/h2-16H2,1H3
InChIKey
BOGBHASNNSOTPN-UHFFFAOYSA-N
Compound name
methyl 16-cyanohexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

295.25113 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.25841 170.4
[M+Na]+ 318.24035 175.2
[M-H]- 294.24385 169.5
[M+NH4]+ 313.28495 184.6
[M+K]+ 334.21429 172.5
[M+H-H2O]+ 278.24839 157.4
[M+HCOO]- 340.24933 187.2
[M+CH3COO]- 354.26498 217.2
[M+Na-2H]- 316.22580 170.9
[M]+ 295.25058 172.2
[M]- 295.25168 172.2
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

patents stripe