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

22
Patents

208.00989 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.017166 140.5
[M+Na]+ 230.999108 150.8
[M-H]- 207.002614 142.2
[M+NH4]+ 226.043713 162.3
[M+K]+ 246.973048 140.5
[M+H-H2O]+ 191.007150 141.6
[M+HCOO]- 253.008091 158.2
[M+CH3COO]- 267.023741 182.3
[M+Na-2H]- 228.984556 146.8
[M]+ 208.00934142 159.5
[M]- 208.01043858 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