CID 3789201

102516-42-7

Structural Information

Molecular Formula

C₁₂H₁₆Br₂O₂

SMILES

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

InChI

InChI=1S/C12H16Br2O2/c13-9(10(15)16)11-2-7-1-8(3-11)5-12(14,4-7)6-11/h7-9H,1-6H2,(H,15,16)

InChIKey

PKGVWUJFDWNKFJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 349.9517 Da
Monoisotopic Mass: 3.5
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]+	350.95898	158.7
[M+Na]+	372.94092	163.7
[M-H]-	348.94442	157.7
[M+NH4]+	367.98552	181.6
[M+K]+	388.91486	150.7
[M+H-H2O]+	332.94896	167.5
[M+HCOO]-	394.94990	159.8
[M+CH3COO]-	408.96555	168.0
[M+Na-2H]-	370.92637	167.6
[M]+	349.95115	190.5
[M]-	349.95225	190.5

Literature stripe

literature stripe

Patent stripe

patents stripe