CID 2736822

Methyl 16-bromohexadecanoate

Structural Information

Molecular Formula
C17H33BrO2
SMILES
COC(=O)CCCCCCCCCCCCCCCBr
InChI
InChI=1S/C17H33BrO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-16H2,1H3
InChIKey
ZYTQDEJMRYPSHE-UHFFFAOYSA-N
Compound name
methyl 16-bromohexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

206
Patents

348.16638 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.17366 184.8
[M+Na]+ 371.15560 191.1
[M-H]- 347.15910 185.8
[M+NH4]+ 366.20020 202.0
[M+K]+ 387.12954 179.0
[M+H-H2O]+ 331.16364 183.2
[M+HCOO]- 393.16458 202.2
[M+CH3COO]- 407.18023 211.9
[M+Na-2H]- 369.14105 185.7
[M]+ 348.16583 209.5
[M]- 348.16693 209.5
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