CID 543735

2,3-dibromo-3-methylbutanoic acid

Structural Information

Molecular Formula
C5H8Br2O2
SMILES
CC(C)(C(C(=O)O)Br)Br
InChI
InChI=1S/C5H8Br2O2/c1-5(2,7)3(6)4(8)9/h3H,1-2H3,(H,8,9)
InChIKey
RWJNIIYQCXBZFS-UHFFFAOYSA-N
Compound name
2,3-dibromo-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

257.8891 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.89638 138.2
[M+Na]+ 280.87832 148.3
[M-H]- 256.88182 141.3
[M+NH4]+ 275.92292 157.8
[M+K]+ 296.85226 133.1
[M+H-H2O]+ 240.88636 146.4
[M+HCOO]- 302.88730 150.8
[M+CH3COO]- 316.90295 196.3
[M+Na-2H]- 278.86377 144.0
[M]+ 257.88855 170.9
[M]- 257.88965 170.9
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