CID 17812

11-bromoundecanoic acid

Structural Information

Molecular Formula
C11H21BrO2
SMILES
C(CCCCCBr)CCCCC(=O)O
InChI
InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)
InChIKey
IUDGNRWYNOEIKF-UHFFFAOYSA-N
Compound name
11-bromoundecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1599
Patents

264.07248 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.079756 158.3
[M+Na]+ 287.061698 166.5
[M-H]- 263.065204 159.0
[M+NH4]+ 282.106303 177.9
[M+K]+ 303.035638 154.9
[M+H-H2O]+ 247.069740 158.0
[M+HCOO]- 309.070681 176.1
[M+CH3COO]- 323.086331 193.3
[M+Na-2H]- 285.047146 161.8
[M]+ 264.07193142 179.1
[M]- 264.07302858 179.1
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