CID 381778

Nsc668847

Structural Information

Molecular Formula
C9H12F2NO3
SMILES
C[N+]1(CCOCC1)C2=C(C(C2=O)(F)F)O
InChI
InChI=1S/C9H11F2NO3/c1-12(2-4-15-5-3-12)6-7(13)9(10,11)8(6)14/h2-5H2,1H3/p+1
InChIKey
YYTREAWUHSHLOC-UHFFFAOYSA-O
Compound name
4,4-difluoro-3-hydroxy-2-(4-methylmorpholin-4-ium-4-yl)cyclobut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07852 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08580 138.2
[M+Na]+ 243.06774 146.1
[M-H]- 219.07124 141.1
[M+NH4]+ 238.11234 151.0
[M+K]+ 259.04168 142.6
[M+H-H2O]+ 203.07578 130.0
[M+HCOO]- 265.07672 152.8
[M+CH3COO]- 279.09237 180.3
[M+Na-2H]- 241.05319 146.1
[M]+ 220.07797 141.9
[M]- 220.07907 141.9
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.