CID 552003

2-bromooctanoic acid

Structural Information

Molecular Formula
C8H15BrO2
SMILES
CCCCCCC(C(=O)O)Br
InChI
InChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKey
GTGTXZRPJHDASG-UHFFFAOYSA-N
Compound name
2-bromooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

733
Patents

222.02554 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03282 145.3
[M+Na]+ 245.01476 154.5
[M-H]- 221.01826 146.6
[M+NH4]+ 240.05936 166.4
[M+K]+ 260.98870 144.0
[M+H-H2O]+ 205.02280 145.6
[M+HCOO]- 267.02374 163.1
[M+CH3COO]- 281.03939 185.6
[M+Na-2H]- 243.00021 149.2
[M]+ 222.02499 164.4
[M]- 222.02609 164.4
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