CID 66284

7-bromo-1-heptanol

Structural Information

Molecular Formula
C7H15BrO
SMILES
C(CCCO)CCCBr
InChI
InChI=1S/C7H15BrO/c8-6-4-2-1-3-5-7-9/h9H,1-7H2
InChIKey
MMXRRNUXCHUHOE-UHFFFAOYSA-N
Compound name
7-bromoheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1061
Patents

194.03062 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03790 138.3
[M+Na]+ 217.01984 148.1
[M-H]- 193.02334 139.7
[M+NH4]+ 212.06444 160.8
[M+K]+ 232.99378 137.4
[M+H-H2O]+ 177.02788 139.0
[M+HCOO]- 239.02882 158.0
[M+CH3COO]- 253.04447 180.4
[M+Na-2H]- 215.00529 145.2
[M]+ 194.03007 157.7
[M]- 194.03117 157.7
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