CID 381780

Nsc668848

Structural Information

Molecular Formula
C11H16F2NO2
SMILES
CC[N+]1(CCCCC1)C2=C(C(C2=O)(F)F)O
InChI
InChI=1S/C11H15F2NO2/c1-2-14(6-4-3-5-7-14)8-9(15)11(12,13)10(8)16/h2-7H2,1H3/p+1
InChIKey
BWWMTDJIPGHTRT-UHFFFAOYSA-O
Compound name
2-(1-ethylpiperidin-1-ium-1-yl)-4,4-difluoro-3-hydroxycyclobut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.11491 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12219 146.9
[M+Na]+ 255.10413 154.2
[M-H]- 231.10763 148.9
[M+NH4]+ 250.14873 160.6
[M+K]+ 271.07807 148.6
[M+H-H2O]+ 215.11217 138.6
[M+HCOO]- 277.11311 161.6
[M+CH3COO]- 291.12876 184.1
[M+Na-2H]- 253.08958 152.6
[M]+ 232.11436 149.2
[M]- 232.11546 149.2
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.