CID 520726

1-bromo-5-methylhexane

Structural Information

Molecular Formula
C7H15Br
SMILES
CC(C)CCCCBr
InChI
InChI=1S/C7H15Br/c1-7(2)5-3-4-6-8/h7H,3-6H2,1-2H3
InChIKey
XAOFMTDKQYEOES-UHFFFAOYSA-N
Compound name
1-bromo-5-methylhexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

346
Patents

178.0357 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.042976 135.3
[M+Na]+ 201.024918 145.4
[M-H]- 177.028424 138.2
[M+NH4]+ 196.069523 159.1
[M+K]+ 216.998858 135.6
[M+H-H2O]+ 161.032960 136.1
[M+HCOO]- 223.033901 155.3
[M+CH3COO]- 237.049551 182.0
[M+Na-2H]- 199.010366 141.6
[M]+ 178.03515142 154.5
[M]- 178.03624858 154.5
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