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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.03621 172.3
[M+Na]+ 401.01815 180.9
[M-H]- 377.02165 156.9
[M+NH4]+ 396.06275 155.0
[M+K]+ 416.99209 177.3
[M+H-H2O]+ 361.02619 159.1
[M+HCOO]- 423.02713 171.0
[M+CH3COO]- 437.04278 214.7
[M+Na-2H]- 399.00360 174.9
[M]+ 378.02838 152.0
[M]- 378.02948 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe