CID 66980

2-bromododecanoic acid

Structural Information

Molecular Formula
C12H23BrO2
SMILES
CCCCCCCCCCC(C(=O)O)Br
InChI
InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKey
HXKXBCBZXXQPPD-UHFFFAOYSA-N
Compound name
2-bromododecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

466
Patents

278.08813 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.095406 163.7
[M+Na]+ 301.077348 171.3
[M-H]- 277.080854 164.3
[M+NH4]+ 296.121953 182.7
[M+K]+ 317.051288 159.8
[M+H-H2O]+ 261.085390 163.2
[M+HCOO]- 323.086331 180.2
[M+CH3COO]- 337.101981 196.8
[M+Na-2H]- 299.062796 165.5
[M]+ 278.08758142 184.2
[M]- 278.08867858 184.2
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