CID 67818

Perfluoroheptanoic acid

Structural Information

Molecular Formula

C₇HF₁₃O₂

SMILES

C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)

InChIKey

ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 125
References: 3766
Patents: 363.9769 Da
Monoisotopic Mass: 4.3
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]+	364.98418	162.2
[M+Na]+	386.96612	171.4
[M-H]-	362.96962	147.2
[M+NH4]+	382.01072	149.2
[M+K]+	402.94006	168.7
[M+H-H2O]+	346.97416	149.5
[M+HCOO]-	408.97510	161.9
[M+CH3COO]-	422.99075	211.9
[M+Na-2H]-	384.95157	165.3
[M]+	363.97635	141.5
[M]-	363.97745	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe