CID 22420832

148757-89-5

Structural Information

Molecular Formula

C₁₄H₂₄BrF₅S

SMILES

C(CCCCSCCCC(C(F)(F)F)(F)F)CCCCBr

InChI

InChI=1S/C14H24BrF5S/c15-10-6-4-2-1-3-5-7-11-21-12-8-9-13(16,17)14(18,19)20/h1-12H2

InChIKey

GDEVQDVVXJLJOX-UHFFFAOYSA-N

Compound name

1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 31
Patents: 398.07022 Da
Monoisotopic Mass: 7.2
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]+	399.07750	183.7
[M+Na]+	421.05944	192.5
[M-H]-	397.06294	179.4
[M+NH4]+	416.10404	199.5
[M+K]+	437.03338	178.0
[M+H-H2O]+	381.06748	179.1
[M+HCOO]-	443.06842	189.7
[M+CH3COO]-	457.08407	217.0
[M+Na-2H]-	419.04489	183.0
[M]+	398.06967	200.7
[M]-	398.07077	200.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe