CID 2782554

1h,1h,2h,3h,3h-perfluoroheptane-1,2-diol

Structural Information

Molecular Formula
C7H7F9O2
SMILES
C(C(CO)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H7F9O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16/h3,17-18H,1-2H2
InChIKey
FAQXMAJQQVDRQM-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

46
Patents

294.03024 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.03752 152.2
[M+Na]+ 317.01946 159.9
[M-H]- 293.02296 139.0
[M+NH4]+ 312.06406 165.6
[M+K]+ 332.99340 157.2
[M+H-H2O]+ 277.02750 141.8
[M+HCOO]- 339.02844 156.4
[M+CH3COO]- 353.04409 197.2
[M+Na-2H]- 315.00491 154.8
[M]+ 294.02969 137.6
[M]- 294.03079 137.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe