CID 24710265

3-(2,2,2-trifluoroethoxy)propionitrile

Structural Information

Molecular Formula
C5H6F3NO
SMILES
C(COCC(F)(F)F)C#N
InChI
InChI=1S/C5H6F3NO/c6-5(7,8)4-10-3-1-2-9/h1,3-4H2
InChIKey
QGICCSXJVXICAY-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

153.04015 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04743 121.0
[M+Na]+ 176.02937 130.6
[M-H]- 152.03287 118.4
[M+NH4]+ 171.07397 140.1
[M+K]+ 192.00331 130.4
[M+H-H2O]+ 136.03741 108.1
[M+HCOO]- 198.03835 137.9
[M+CH3COO]- 212.05400 188.3
[M+Na-2H]- 174.01482 127.7
[M]+ 153.03960 114.4
[M]- 153.04070 114.4
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