CID 12369

1-bromoheptane

Structural Information

Molecular Formula
C7H15Br
SMILES
CCCCCCCBr
InChI
InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChIKey
LSXKDWGTSHCFPP-UHFFFAOYSA-N
Compound name
1-bromoheptane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

15
References

5175
Patents

178.0357 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04298 134.4
[M+Na]+ 201.02492 144.8
[M-H]- 177.02842 137.3
[M+NH4]+ 196.06952 158.3
[M+K]+ 216.99886 134.7
[M+H-H2O]+ 161.03296 135.3
[M+HCOO]- 223.03390 155.3
[M+CH3COO]- 237.04955 181.2
[M+Na-2H]- 199.01037 142.0
[M]+ 178.03515 154.3
[M]- 178.03625 154.3
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