CID 19599353

2-(bromomethyl)-2-ethylbutanoic acid

Structural Information

Molecular Formula
C7H13BrO2
SMILES
CCC(CC)(CBr)C(=O)O
InChI
InChI=1S/C7H13BrO2/c1-3-7(4-2,5-8)6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKey
LDBWFANYCMNLNH-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-2-ethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

208.00989 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01717 140.5
[M+Na]+ 230.99911 150.8
[M-H]- 207.00261 142.2
[M+NH4]+ 226.04371 162.3
[M+K]+ 246.97305 140.5
[M+H-H2O]+ 191.00715 141.6
[M+HCOO]- 253.00809 158.2
[M+CH3COO]- 267.02374 182.3
[M+Na-2H]- 228.98456 146.8
[M]+ 208.00934 159.5
[M]- 208.01044 159.5
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

patents stripe