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

189
Patents

348.16638 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.173656 184.8
[M+Na]+ 371.155598 191.1
[M-H]- 347.159104 185.8
[M+NH4]+ 366.200203 202.0
[M+K]+ 387.129538 179.0
[M+H-H2O]+ 331.163640 183.2
[M+HCOO]- 393.164581 202.2
[M+CH3COO]- 407.180231 211.9
[M+Na-2H]- 369.141046 185.7
[M]+ 348.16583142 209.5
[M]- 348.16692858 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