CID 548221

9-bromononanoic acid

Structural Information

Molecular Formula
C9H17BrO2
SMILES
C(CCCCBr)CCCC(=O)O
InChI
InChI=1S/C9H17BrO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)
InChIKey
XEGRKZRPTBNSMN-UHFFFAOYSA-N
Compound name
9-bromononanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

420
Patents

236.04118 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04846 149.2
[M+Na]+ 259.03040 158.2
[M-H]- 235.03390 150.2
[M+NH4]+ 254.07500 169.8
[M+K]+ 275.00434 147.0
[M+H-H2O]+ 219.03844 149.2
[M+HCOO]- 281.03938 167.6
[M+CH3COO]- 295.05503 187.7
[M+Na-2H]- 257.01585 153.8
[M]+ 236.04063 169.3
[M]- 236.04173 169.3
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