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

204
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

No literature data available for this compound.

Patent stripe

patents stripe