CID 30818

3-bromoadamantane-1-carboxylic acid

Structural Information

Molecular Formula
C11H15BrO2
SMILES
C1C2CC3(CC1CC(C2)(C3)Br)C(=O)O
InChI
InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
InChIKey
DJUDQBVINJIMFO-UHFFFAOYSA-N
Compound name
3-bromoadamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

222
Patents

258.02554 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.032816 155.6
[M+Na]+ 281.014758 161.9
[M-H]- 257.018264 153.1
[M+NH4]+ 276.059363 183.3
[M+K]+ 296.988698 151.7
[M+H-H2O]+ 241.022800 156.4
[M+HCOO]- 303.023741 159.8
[M+CH3COO]- 317.039391 165.9
[M+Na-2H]- 279.000206 167.0
[M]+ 258.02499142 172.7
[M]- 258.02608858 172.7
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