CID 5312947

12-bromo-octadecanoic acid

Structural Information

Molecular Formula

C₁₈H₃₅BrO₂

SMILES

CCCCCCC(CCCCCCCCCCC(=O)O)Br

InChI

InChI=1S/C18H35BrO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)

InChIKey

OOXDKNSCVLIEIN-UHFFFAOYSA-N

Compound name

12-bromooctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 362.18204 Da
Monoisotopic Mass: 8.0
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]+	363.18932	190.8
[M+Na]+	385.17126	195.9
[M-H]-	361.17476	190.2
[M+NH4]+	380.21586	206.5
[M+K]+	401.14520	183.0
[M+H-H2O]+	345.17930	189.1
[M+HCOO]-	407.18024	205.4
[M+CH3COO]-	421.19589	213.5
[M+Na-2H]-	383.15671	189.3
[M]+	362.18149	213.4
[M]-	362.18259	213.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe