CID 6424

Brometone

Structural Information

Molecular Formula
C4H7Br3O
SMILES
CC(C)(C(Br)(Br)Br)O
InChI
InChI=1S/C4H7Br3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKey
JUGRTVJQTFZHOM-UHFFFAOYSA-N
Compound name
1,1,1-tribromo-2-methylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

357
Patents

307.8047 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.81198 143.6
[M+Na]+ 330.79392 151.9
[M-H]- 306.79742 146.8
[M+NH4]+ 325.83852 159.2
[M+K]+ 346.76786 135.9
[M+H-H2O]+ 290.80196 158.4
[M+HCOO]- 352.80290 151.4
[M+CH3COO]- 366.81855 213.5
[M+Na-2H]- 328.77937 149.5
[M]+ 307.80415 183.0
[M]- 307.80525 183.0
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