CID 381774

Nsc668845

Structural Information

Molecular Formula
C8H12F2NO2
SMILES
CC[N+](C)(C)C1=C(C(C1=O)(F)F)O
InChI
InChI=1S/C8H11F2NO2/c1-4-11(2,3)5-6(12)8(9,10)7(5)13/h4H2,1-3H3/p+1
InChIKey
HASXWNVAYFHIGM-UHFFFAOYSA-O
Compound name
(3,3-difluoro-2-hydroxy-4-oxocyclobuten-1-yl)-ethyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.0836 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.09088 133.8
[M+Na]+ 215.07282 142.7
[M-H]- 191.07632 136.4
[M+NH4]+ 210.11742 149.4
[M+K]+ 231.04676 139.2
[M+H-H2O]+ 175.08086 126.8
[M+HCOO]- 237.08180 154.2
[M+CH3COO]- 251.09745 183.9
[M+Na-2H]- 213.05827 142.0
[M]+ 192.08305 141.0
[M]- 192.08415 141.0
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

No patent data available for this compound.