CID 98942

1794-89-4

Structural Information

Molecular Formula

C₁₈H₃₂Br₄O₂

SMILES

CCCCCC(C(CC(C(CCCCCCCC(=O)O)Br)Br)Br)Br

InChI

InChI=1S/C18H32Br4O2/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17H,2-13H2,1H3,(H,23,24)

InChIKey

HTORNZPNCYXGMR-UHFFFAOYSA-N

Compound name

9,10,12,13-tetrabromooctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 53
Patents: 595.9136 Da
Monoisotopic Mass: 8.4
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]+	596.92088	187.3
[M+Na]+	618.90282	190.6
[M-H]-	594.90632	188.5
[M+NH4]+	613.94742	194.6
[M+K]+	634.87676	175.4
[M+H-H2O]+	578.91086	202.9
[M+HCOO]-	640.91180	188.8
[M+CH3COO]-	654.92745	246.0
[M+Na-2H]-	616.88827	183.9
[M]+	595.91305	225.2
[M]-	595.91415	225.2

Literature stripe

literature stripe

Patent stripe

patents stripe