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]+ 230.07872 144.4
[M+Na]+ 252.06066 154.7
[M-H]- 228.06416 144.3
[M+NH4]+ 247.10526 160.9
[M+K]+ 268.03460 151.9
[M+H-H2O]+ 212.06870 130.2
[M+HCOO]- 274.06964 159.8
[M+CH3COO]- 288.08529 202.8
[M+Na-2H]- 250.04611 147.7
[M]+ 229.07089 137.4
[M]- 229.07199 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