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]+ 174.03726 126.1
[M+Na]+ 196.01920 133.2
[M-H]- 172.02270 121.6
[M+NH4]+ 191.06380 144.9
[M+K]+ 211.99314 129.3
[M+H-H2O]+ 156.02724 124.6
[M+HCOO]- 218.02818 144.2
[M+CH3COO]- 232.04383 170.8
[M+Na-2H]- 194.00465 131.7
[M]+ 173.02943 119.5
[M]- 173.03053 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.