CID 220636

1,1,1-trifluoro-3-nitrobutan-2-ol

Structural Information

Molecular Formula
C4H6F3NO3
SMILES
CC(C(C(F)(F)F)O)[N+](=O)[O-]
InChI
InChI=1S/C4H6F3NO3/c1-2(8(10)11)3(9)4(5,6)7/h2-3,9H,1H3
InChIKey
PKQGAGPKSOAOPY-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-nitrobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.02998 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.037256 126.1
[M+Na]+ 196.019198 133.2
[M-H]- 172.022704 121.6
[M+NH4]+ 191.063803 144.9
[M+K]+ 211.993138 129.3
[M+H-H2O]+ 156.027240 124.6
[M+HCOO]- 218.028181 144.2
[M+CH3COO]- 232.043831 170.8
[M+Na-2H]- 194.004646 131.7
[M]+ 173.02943142 119.5
[M]- 173.03052858 119.5
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.