CID 29570

1,4-dibromo-2-butanol

Structural Information

Molecular Formula
C4H8Br2O
SMILES
C(CBr)C(CBr)O
InChI
InChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
InChIKey
PSSRAPMBSMSACN-UHFFFAOYSA-N
Compound name
1,4-dibromobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1416
Patents

229.8942 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.901476 130.3
[M+Na]+ 252.883418 140.5
[M-H]- 228.886924 133.4
[M+NH4]+ 247.928023 150.9
[M+K]+ 268.857358 125.3
[M+H-H2O]+ 212.891460 138.5
[M+HCOO]- 274.892401 145.0
[M+CH3COO]- 288.908051 192.4
[M+Na-2H]- 250.868866 137.3
[M]+ 229.89365142 163.2
[M]- 229.89474858 163.2
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