CID 34036

2-cyano-1,1,1-trifluoropropan-2-yl acetate

Structural Information

Molecular Formula
C6H6F3NO2
SMILES
CC(=O)OC(C)(C#N)C(F)(F)F
InChI
InChI=1S/C6H6F3NO2/c1-4(11)12-5(2,3-10)6(7,8)9/h1-2H3
InChIKey
SYJSGYHJKLGFQT-UHFFFAOYSA-N
Compound name
(2-cyano-1,1,1-trifluoropropan-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

181.03506 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.042336 131.0
[M+Na]+ 204.024278 140.5
[M-H]- 180.027784 128.6
[M+NH4]+ 199.068883 149.0
[M+K]+ 219.998218 140.9
[M+H-H2O]+ 164.032320 118.4
[M+HCOO]- 226.033261 145.6
[M+CH3COO]- 240.048911 192.3
[M+Na-2H]- 202.009726 136.4
[M]+ 181.03451142 124.0
[M]- 181.03560858 124.0
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

patents stripe