CID 2776269

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal

Structural Information

Molecular Formula
C8H3F13O
SMILES
C(C=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H3F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2
InChIKey
WJSFZGPTEQNWCB-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

43
Patents

361.99762 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.004896 166.2
[M+Na]+ 384.986838 175.7
[M-H]- 360.990344 152.2
[M+NH4]+ 380.031443 177.6
[M+K]+ 400.960778 172.5
[M+H-H2O]+ 344.994880 152.9
[M+HCOO]- 406.995821 166.7
[M+CH3COO]- 421.011471 214.6
[M+Na-2H]- 382.972286 169.7
[M]+ 361.99707142 146.8
[M]- 361.99816858 146.8
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