CID 86045

Methyl 2-bromotetradecanoate

Structural Information

Molecular Formula
C15H29BrO2
SMILES
CCCCCCCCCCCCC(C(=O)OC)Br
InChI
InChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3
InChIKey
NTDPLPAGWMERRU-UHFFFAOYSA-N
Compound name
methyl 2-bromotetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

320.1351 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14238 176.7
[M+Na]+ 343.12432 183.6
[M-H]- 319.12782 178.2
[M+NH4]+ 338.16892 194.9
[M+K]+ 359.09826 172.4
[M+H-H2O]+ 303.13236 175.6
[M+HCOO]- 365.13330 193.8
[M+CH3COO]- 379.14895 207.0
[M+Na-2H]- 341.10977 177.4
[M]+ 320.13455 200.1
[M]- 320.13565 200.1
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