CID 97989

Heptafluorobutyraldehyde ethyl hemiacetal

Structural Information

Molecular Formula

C₆H₇F₇O₂

SMILES

CCOC(C(C(C(F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C6H7F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h3,14H,2H2,1H3

InChIKey

NPUHUJNJOILQJC-UHFFFAOYSA-N

Compound name

1-ethoxy-2,2,3,3,4,4,4-heptafluorobutan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 9
Patents: 244.03343 Da
Monoisotopic Mass: 2.4
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]+	245.04071	142.4
[M+Na]+	267.02265	150.5
[M-H]-	243.02615	132.8
[M+NH4]+	262.06725	158.8
[M+K]+	282.99659	149.2
[M+H-H2O]+	227.03069	133.2
[M+HCOO]-	289.03163	152.0
[M+CH3COO]-	303.04728	190.1
[M+Na-2H]-	265.00810	146.1
[M]+	244.03288	132.9
[M]-	244.03398	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe