CID 13637735

110254-90-5

Structural Information

Molecular Formula

C₉H₇F₁₃O

SMILES

C(CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)CO

InChI

InChI=1S/C9H7F13O/c10-5(11,6(12,13)9(20,21)22)4(2-1-3-23,7(14,15)16)8(17,18)19/h23H,1-3H2

InChIKey

BWMXVEIMUXVSEX-UHFFFAOYSA-N

Compound name

5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 378.02893 Da
Monoisotopic Mass: 5.1
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]+	379.036206	172.3
[M+Na]+	401.018148	180.9
[M-H]-	377.021654	156.9
[M+NH4]+	396.062753	155.0
[M+K]+	416.992088	177.3
[M+H-H2O]+	361.026190	159.1
[M+HCOO]-	423.027131	171.0
[M+CH3COO]-	437.042781	214.7
[M+Na-2H]-	399.003596	174.9
[M]+	378.02838142	152.0
[M]-	378.02947858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe