CID 544279

2-bromocycloheptanone

Structural Information

Molecular Formula
C7H11BrO
SMILES
C1CCC(C(=O)CC1)Br
InChI
InChI=1S/C7H11BrO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2
InChIKey
JFNPFFAEYZRVJS-UHFFFAOYSA-N
Compound name
2-bromocycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

189.99933 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00661 128.0
[M+Na]+ 212.98855 135.6
[M-H]- 188.99205 134.6
[M+NH4]+ 208.03315 149.5
[M+K]+ 228.96249 130.1
[M+H-H2O]+ 172.99659 129.4
[M+HCOO]- 234.99753 146.2
[M+CH3COO]- 249.01318 181.6
[M+Na-2H]- 210.97400 134.4
[M]+ 189.99878 138.9
[M]- 189.99988 138.9
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