CID 95431

1-bromo-3-methylcyclohexane

Structural Information

Molecular Formula
C7H13Br
SMILES
CC1CCCC(C1)Br
InChI
InChI=1S/C7H13Br/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3
InChIKey
CAKVGNXMAZLDPV-UHFFFAOYSA-N
Compound name
1-bromo-3-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

176.02007 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02735 132.6
[M+Na]+ 199.00929 142.1
[M-H]- 175.01279 138.4
[M+NH4]+ 194.05389 156.4
[M+K]+ 214.98323 132.3
[M+H-H2O]+ 159.01733 133.7
[M+HCOO]- 221.01827 151.1
[M+CH3COO]- 235.03392 178.5
[M+Na-2H]- 196.99474 139.2
[M]+ 176.01952 146.7
[M]- 176.02062 146.7
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