CID 2728837

17768-34-2

Structural Information

Molecular Formula

C₁₂H₁₇BrO₂

SMILES

C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)O

InChI

InChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)

InChIKey

HFGLWCBEPPFDDJ-UHFFFAOYSA-N

Compound name

2-(3-bromo-1-adamantyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 20
Patents: 272.0412 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.04848	160.1
[M+Na]+	295.03042	166.0
[M-H]-	271.03392	157.3
[M+NH4]+	290.07502	187.3
[M+K]+	311.00436	155.5
[M+H-H2O]+	255.03846	160.7
[M+HCOO]-	317.03940	164.0
[M+CH3COO]-	331.05505	170.0
[M+Na-2H]-	293.01587	170.9
[M]+	272.04065	177.5
[M]-	272.04175	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe