CID 5312948

18-bromooctadecanoic acid

Structural Information

Molecular Formula

C₁₈H₃₅BrO₂

SMILES

C(CCCCCCCCC(=O)O)CCCCCCCCBr

InChI

InChI=1S/C18H35BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17H2,(H,20,21)

InChIKey

BSDAIZFMQYOAFY-UHFFFAOYSA-N

Compound name

18-bromooctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 115
Patents: 362.18204 Da
Monoisotopic Mass: 6.7
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	189.7
[M+Na]+	385.17126	195.0
[M-H]-	361.17476	189.0
[M+NH4]+	380.21586	205.5
[M+K]+	401.14520	181.7
[M+H-H2O]+	345.17930	188.0
[M+HCOO]-	407.18024	205.2
[M+CH3COO]-	421.19589	212.7
[M+Na-2H]-	383.15671	189.5
[M]+	362.18149	212.9
[M]-	362.18259	212.9

Literature stripe

literature stripe

Patent stripe

patents stripe