CID 8002

1-bromobutane

Structural Information

Molecular Formula
C4H9Br
SMILES
CCCCBr
InChI
InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
InChIKey
MPPPKRYCTPRNTB-UHFFFAOYSA-N
Compound name
1-bromobutane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

246
References

51873
Patents

135.98875 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.99603 120.4
[M+Na]+ 158.97797 132.0
[M-H]- 134.98147 123.8
[M+NH4]+ 154.02257 145.9
[M+K]+ 174.95191 122.7
[M+H-H2O]+ 118.98601 121.9
[M+HCOO]- 180.98695 142.3
[M+CH3COO]- 195.00260 172.7
[M+Na-2H]- 156.96342 129.7
[M]+ 135.98820 139.3
[M]- 135.98930 139.3
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