CID 274400

3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile

Structural Information

Molecular Formula
C4H4F3NO
SMILES
CC(C#N)(C(F)(F)F)O
InChI
InChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3
InChIKey
XDCMNDCKYSQKAX-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

139.0245 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03178 121.7
[M+Na]+ 162.01372 131.4
[M-H]- 138.01722 118.3
[M+NH4]+ 157.05832 140.6
[M+K]+ 177.98766 131.3
[M+H-H2O]+ 122.02176 109.8
[M+HCOO]- 184.02270 136.0
[M+CH3COO]- 198.03835 183.5
[M+Na-2H]- 159.99917 128.6
[M]+ 139.02395 112.3
[M]- 139.02505 112.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe