CID 211196

Valeric acid, 2-propyl-, 2,2,2-tribromoethyl ester

Structural Information

Molecular Formula
C10H17Br3O2
SMILES
CCCC(CCC)C(=O)OCC(Br)(Br)Br
InChI
InChI=1S/C10H17Br3O2/c1-3-5-8(6-4-2)9(14)15-7-10(11,12)13/h8H,3-7H2,1-2H3
InChIKey
CXKJWSQBJXTVQR-UHFFFAOYSA-N
Compound name
2,2,2-tribromoethyl 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.87787 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.88515 160.1
[M+Na]+ 428.86709 166.8
[M-H]- 404.87059 163.3
[M+NH4]+ 423.91169 173.8
[M+K]+ 444.84103 150.6
[M+H-H2O]+ 388.87513 173.8
[M+HCOO]- 450.87607 167.6
[M+CH3COO]- 464.89172 225.2
[M+Na-2H]- 426.85254 162.7
[M]+ 405.87732 201.6
[M]- 405.87842 201.6
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

No patent data available for this compound.