CID 16992

Bromocycloheptane

Structural Information

Molecular Formula
C7H13Br
SMILES
C1CCCC(CC1)Br
InChI
InChI=1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKey
LOXORFRCPXUORP-UHFFFAOYSA-N
Compound name
bromocycloheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

864
Patents

176.02007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02735 127.7
[M+Na]+ 199.00929 134.2
[M-H]- 175.01279 133.9
[M+NH4]+ 194.05389 149.4
[M+K]+ 214.98323 128.7
[M+H-H2O]+ 159.01733 129.0
[M+HCOO]- 221.01827 145.5
[M+CH3COO]- 235.03392 179.8
[M+Na-2H]- 196.99474 134.6
[M]+ 176.01952 137.6
[M]- 176.02062 137.6
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