CID 381776

Nsc668846

Structural Information

Molecular Formula
C16H28F2NO2
SMILES
CCCC[N+](CCCC)(CCCC)C1=C(C(C1=O)(F)F)O
InChI
InChI=1S/C16H27F2NO2/c1-4-7-10-19(11-8-5-2,12-9-6-3)13-14(20)16(17,18)15(13)21/h4-12H2,1-3H3/p+1
InChIKey
KVKHJXMRJONTPQ-UHFFFAOYSA-O
Compound name
tributyl-(3,3-difluoro-2-hydroxy-4-oxocyclobuten-1-yl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.2088 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21608 172.3
[M+Na]+ 327.19802 177.8
[M-H]- 303.20152 173.3
[M+NH4]+ 322.24262 183.4
[M+K]+ 343.17196 172.3
[M+H-H2O]+ 287.20606 163.6
[M+HCOO]- 349.20700 189.9
[M+CH3COO]- 363.22265 207.3
[M+Na-2H]- 325.18347 176.1
[M]+ 304.20825 182.3
[M]- 304.20935 182.3
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

No patent data available for this compound.