CID 544739

Tert-butyl hexadecanoate

Structural Information

Molecular Formula
C20H40O2
SMILES
CCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChI
InChI=1S/C20H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)22-20(2,3)4/h5-18H2,1-4H3
InChIKey
QESUPNPIYGFLCJ-UHFFFAOYSA-N
Compound name
tert-butyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

146
Patents

312.30283 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.310106 188.2
[M+Na]+ 335.292048 190.4
[M-H]- 311.295554 186.4
[M+NH4]+ 330.336653 203.5
[M+K]+ 351.265988 187.7
[M+H-H2O]+ 295.300090 181.9
[M+HCOO]- 357.301031 205.6
[M+CH3COO]- 371.316681 212.2
[M+Na-2H]- 333.277496 187.4
[M]+ 312.30228142 195.9
[M]- 312.30337858 195.9
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

patents stripe