CID 43138560

4-(propan-2-yloxy)-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C11H10F3NO
SMILES
CC(C)OC1=CC(=C(C=C1)C#N)C(F)(F)F
InChI
InChI=1S/C11H10F3NO/c1-7(2)16-9-4-3-8(6-15)10(5-9)11(12,13)14/h3-5,7H,1-2H3
InChIKey
ILTGRWJQZVGCQV-UHFFFAOYSA-N
Compound name
4-propan-2-yloxy-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

229.07144 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.078716 144.4
[M+Na]+ 252.060658 154.7
[M-H]- 228.064164 144.3
[M+NH4]+ 247.105263 160.9
[M+K]+ 268.034598 151.9
[M+H-H2O]+ 212.068700 130.2
[M+HCOO]- 274.069641 159.8
[M+CH3COO]- 288.085291 202.8
[M+Na-2H]- 250.046106 147.7
[M]+ 229.07089142 137.4
[M]- 229.07198858 137.4
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