CID 13588493

1-bromo-4-methylheptane

Structural Information

Molecular Formula
C8H17Br
SMILES
CCCC(C)CCCBr
InChI
InChI=1S/C8H17Br/c1-3-5-8(2)6-4-7-9/h8H,3-7H2,1-2H3
InChIKey
MRLAKDCGXYAZCI-UHFFFAOYSA-N
Compound name
1-bromo-4-methylheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

192.05136 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.058636 139.9
[M+Na]+ 215.040578 149.7
[M-H]- 191.044084 142.7
[M+NH4]+ 210.085183 163.2
[M+K]+ 231.014518 139.6
[M+H-H2O]+ 175.048620 140.6
[M+HCOO]- 237.049561 159.6
[M+CH3COO]- 251.065211 184.8
[M+Na-2H]- 213.026026 145.8
[M]+ 192.05081142 159.5
[M]- 192.05190858 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

literature stripe

Patent stripe

patents stripe